45281074 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 8 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 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 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 26 26 26 27 27 28 29 29 30 31 31 31 32 32 32 25 7 9 36 4 13 22 23 22 23 24 25 53 8 12 33 11 15 10 34 35 13 37 38 14 16 39 40 41 42 43 17 19 18 44 20 45 18 46 47 21 48 21 49 50 51 25 28 29 27 28 31 30 32 52 30 54 55 56 57 58 59 60 61 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 2 8 12 33 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 6.1591 10.8751 9.1431 8.2295 8.0604 5.9781 11.7411 11.7411 10.8751 10.0091 12.6072 12.6072 10.0091 12.6072 10.8751 13.5011 11.7411 10.8751 13.5011 14.4072 14.4072 9.0385 7.5604 4.9836 6.5659 3.5823 2.9945 4.5768 4.3958 3.4013 3.1756 2 11.2042 11.0872 11.4857 10.3382 9.797 9.3985 12.2972 13.1441 12.9172 10.2211 10.6197 10.3382 13.4939 11.7411 10.3382 13.4939 14.9429 14.9429 9.4993 4.9413 6.2303 4.648 3.0368 3.742 2.9234 2.6092 2.0648 1.3834 1.9352 -1.713 0.6054 -2.3946 -1.9879 -3.5971 -3.4355 1.1054 2.1054 -0.3946 -0.8946 2.6054 0.6054 -1.8946 3.6054 2.6054 2.0707 4.1054 3.6054 4.14 2.5846 3.6262 -3.3892 -2.7311 -3.331 -2.6265 -2.3129 -3.122 -2.4175 -4.14 -4.0355 -1.3994 -3.0174 1.4154 -0.9772 -0.287 0.9154 -0.312 -1.0023 0.0684 0.2954 1.1423 -2.4772 -1.787 2.2954 1.4507 4.7254 3.9154 4.76 2.2725 3.9382 -3.804 -1.9159 -4.0019 -4.7064 -4.5371 -1.1472 -0.833 -1.6516 -2.4008 -2.9526 -3.634 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 7 8 8 11 11 14 14 15 16 17 19 20 24 24 26 26 27 29 4 22 23 22 23 2 11 15 14 16 17 19 18 20 18 21 21 28 29 27 28 30 30 0 Compound Canonicalized 5 2010.04.19 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003060C0000000000000C1D400001E00180000000C28C19B0437D0C6C81000AA022773740092800B3382A01DC880886488886822C0D9B1942008689C02C8C8071080C00E88000240001000001000048000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-(1-naphthyl)ethyl]amino]propyl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-(1-naphthalenyl)ethyl]amino]propyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3,4-dimethylphenyl)-1-[3-[[(1<I>R</I>)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-(1-naphthyl)ethyl]amino]propyl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H29N5O/c1-18-12-13-22(16-19(18)2)29-26(32)25-28-17-31(30-25)15-7-14-27-20(3)23-11-6-9-21-8-4-5-10-24(21)23/h4-6,8-13,16-17,20,27H,7,14-15H2,1-3H3,(H,29,32)/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UVZFUWVYPXPUBZ-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.23721057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H29N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)C2=NN(C=N2)CCCNC(C)C3=CC=CC4=CC=CC=C43)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)C2=NN(C=N2)CCCN[C@H](C)C3=CC=CC4=CC=CC=C43)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.23721057 32 1 1 0 0 0 0 0 1 -1