3034012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 15 16 8 9 14 5 11 15 16 15 16 8 9 10 11 12 13 17 18 14 19 14 20 21 22 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 8 1 7 11 4 18 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 2.866 2 3.732 4.5981 5.4071 4.0981 3.732 3.732 2.866 4.5981 4.5981 2.866 4.5981 3.732 3.7891 5.0981 5.135 5.135 2.3291 5.135 3.1994 5.4625 0.9806 -0.5194 -3.5194 1.9806 2.5684 3.5194 -0.5194 0.4806 -1.0194 -1.0194 0.9806 -2.0194 -2.0194 -2.5194 2.5684 3.5194 -0.7094 0.6706 -2.3294 -2.3294 2.3768 4.021 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 9 10 12 13 5 15 16 15 16 9 10 12 13 14 14 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 0 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 000003718073000006000000000000000000000000016000000030000000000000000001C000001C02080000000C02C11824351086081000A2022047640012000B3085800DC8000802888828228113108020002880000888070080000E04000000008100000800000001020000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XGLHZTBDUXXHOM-WMZJFQQLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.962730 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H6Cl3N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)C(=CN2C=NC=N2)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 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 2021.10.14 272.962730 16 0 0 0 1 1 0 0 1 -1