56642927 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 17 8 7 7 7 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 24 25 25 25 26 26 26 48 22 26 10 11 13 5 19 23 39 9 23 24 8 23 24 46 47 12 15 14 16 14 19 17 18 27 28 29 30 31 32 33 20 34 21 35 36 22 37 22 38 25 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 4 -1 5 19 12 36 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 6.6995 2.3497 2.3497 1.6687 1.0809 2.4658 0.9876 1.6568 3.2089 1.5407 3.1588 1.8497 2.3497 2.8497 0.5897 4.1098 1.4837 3.2158 1.2619 1.4837 3.2158 2.3497 1.4876 2.5703 3.4363 3.2158 3.2142 0.3981 0 0.7812 3.9182 4.6995 4.3014 0.9468 3.7527 0.6453 0.9468 3.7527 0.4643 3.7463 3.9733 3.1263 2.9058 3.7527 3.5258 3.7986 3.08 7.6995 5.8801 1.0369 5.0369 8.2983 9.1074 10.2288 10.8869 11.6301 9.5597 5.6247 5.6247 6.5758 4.0369 6.5758 5.3157 5.3157 3.5369 3.5369 7.3848 2.5369 2.5369 2.0369 10.0209 11.2233 11.7233 0.5369 7.0774 5.9054 5.1241 4.726 4.726 5.1241 5.9054 3.8469 3.8469 7.32 2.2269 2.2269 9.0426 11.1864 12.0333 12.2603 0 0.2269 1.0739 9.7513 8.9532 5.8801 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 8 10 11 12 13 13 17 18 20 21 10 11 23 24 8 23 24 12 14 14 17 18 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 454 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07BA000040000000000000000000000000162C0000030000000000000000001F000001E00180000000C0CC19F0633D6976E1400A2033663640092882B2122A01DB820366C988C2EE2C4B99B84302874C813C8E807B040000E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyleneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-<I>N</I>-[(<I>E</I>)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyleneamino]amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21N7O.ClH/c1-11-9-14(10-19-21-17-22-20-13(3)24(17)18)12(2)23(11)15-5-7-16(25-4)8-6-15;/h5-10H,18H2,1-4H3,(H,21,22);1H/b19-10+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLEXGRQCMRJUOH-ZIOFAICLSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.1574360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22ClN7O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C=NNC3=NN=C(N3N)C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)/C=N/NC3=NN=C(N3N)C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.1574360 26 0 0 0 1 1 0 0 2 -1