45073437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 11 11 12 13 13 14 14 16 17 9 10 15 24 6 12 16 17 16 17 9 10 11 12 13 14 18 19 15 20 15 21 22 23 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 9 1 8 12 5 19 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 3.866 3 4.732 0 5.5981 6.4071 5.0981 4.732 4.732 3.866 5.5981 5.5981 3.866 5.5981 4.732 4.7891 6.0981 6.135 6.135 3.3291 6.135 4.1994 6.4625 1 4.5 3 0 3.5202 5.5 6.0878 7.0388 3 4 2.5 2.5 4.5 1.5 1.5 1 6.0878 7.0388 2.81 4.19 1.19 1.19 5.8962 7.5404 3.5202 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 10 11 13 14 6 16 17 16 17 10 11 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 272 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073000007000000000000000000000000016000000030000000000000000001C000001C02080000000C02C11824351086081000A2022047640012000B3085800DC8000802888828228113108020002880000888070080000E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)vinyl]-1,2,4-triazole;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(<I>Z</I>)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-2-chloranyl-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)vinyl]-1,2,4-triazole;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H6Cl3N3.ClH/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16;/h1-6H;1H/b10-4-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWKSVFLKVCVVFQ-MDZFRNKHSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.936458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H7Cl4N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)C(=CN2C=NC=N2)Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.939408 17 0 0 0 1 1 0 0 2 -1