25154720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 36 38 38 38 18 19 16 46 17 47 20 49 23 37 8 19 21 22 21 22 23 50 51 12 35 38 36 37 39 39 63 64 39 65 66 17 18 40 19 41 20 42 43 44 45 48 23 25 26 28 27 29 30 31 35 36 34 52 33 53 32 54 33 55 34 37 56 57 58 59 60 61 62 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 16 2 17 18 40 1 1 17 3 19 16 41 2 1 18 1 16 20 42 1 1 19 1 7 17 43 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 4.7305 2.8337 2.1614 6.0038 6.0038 3.135 3.9215 4.7305 3.4215 4.6025 6.0977 7.0976 2.269 0.5369 1.403 3.4215 3.1124 4.4215 3.9215 5.0092 3.1124 4.4215 5.0092 5.7331 6.627 5.7331 6.6155 4.8671 7.5331 4.8671 6.627 4.001 7.5331 4.001 5.7997 7.4176 3.135 5.5006 1.403 2.8091 3.0155 5.0338 3.369 4.452 5.1801 3.0859 1.7006 2.5228 6.3682 4.9669 3.9859 4.8671 8.0688 4.8671 6.6199 8.0688 3.4641 5.2123 8.0095 5.0033 5.1304 5.998 0 0.5369 0.866 1.9399 2.3561 0.596 2.6651 0.7005 6.1872 16.5838 3.9438 4.5316 5.4827 7.2052 11.0163 11.0047 15.0838 15.0838 16.5838 1.405 2.3561 1.405 2.9438 0.596 4.5316 5.4827 6.2917 14.0838 13.5491 15.0838 12.5492 13.5838 14.063 15.5838 15.6185 15.0838 15.1046 14.0838 11.9708 11.9521 15.5838 10.2141 15.5838 1.502 2.9684 1.502 3.2253 0.3242 0 0.0296 2.2502 4.34 0.1989 7.7068 7.27 12.9638 13.7509 16.2038 16.2384 15.4167 13.7738 12.1692 12.1369 10.5843 9.7168 9.8439 15.3938 14.4638 16.8938 16.8938 8 8 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 11 11 12 16 17 18 19 24 24 24 25 26 26 27 27 28 29 30 31 32 8 21 22 21 22 12 35 36 2 3 20 7 25 26 28 29 30 31 35 36 34 33 32 33 34 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF800000000000000000000000000000162C48000306000000000000000C1F400001E00180800000C14E19B063F90D6481600AA023377740092840B3780A01DD821A844D88B78B2C0DD719EE5086F88025BC987F8B8C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(diaminomethylene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(diaminomethylidene)-5-(1-methyl-4-pyrazolyl)-2-naphthalenecarboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide;1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[bis(azanyl)methylidene]-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(diaminomethylene)-5-(1-methylpyrazol-4-yl)-2-naphthamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N5O.C8H12N4O5/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-9H,1H3,(H4,17,18,20,22);2-5,8,13-15H,1H2,(H2,9,16)/t;3-,4-,5-,8-/m.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ALINNRYVFIYEGU-AFSAJRODSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.20842962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N9O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=C(C=N1)C2=CC=CC3=C2C=CC(=C3)C(=O)N=C(N)N.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=C(C=N1)C2=CC=CC3=C2C=CC(=C3)C(=O)N=C(N)N.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 243 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.20842962 39 4 4 0 0 0 0 0 2 -1