6869278 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 17 16 7 7 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 11 11 12 14 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 18 13 8 10 13 5 11 25 9 7 10 13 29 16 10 12 12 14 24 26 27 28 17 19 20 18 30 18 31 21 32 22 33 23 34 23 35 36 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 -1 3 16 18 30 1 1 17 15 31 18 1 16 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 4.5981 2.838 4.5981 7.9762 7.1672 5.0981 4.0981 4.5981 6.3582 5.4071 7.6672 6.6672 3.7891 8.2549 2.866 3.732 2.866 3.732 2 3.732 2 3.732 2.866 6.3027 8.5658 7.7534 8.6194 8.7565 3.7336 3.1951 2.3291 1.4631 4.269 1.4631 4.269 2.866 -1.0202 2.2586 1.9798 2.2586 2.8463 3.5186 3.5186 0.9798 2.2586 2.5676 1.3075 1.3075 2.5676 0.4985 -2.0202 0.4798 -1.0202 -0.5202 -2.5202 -2.5202 -3.5202 -3.5202 -4.0202 0.8059 2.4501 0.1341 -0.0031 0.8629 4.0202 0.7898 -0.7102 -2.2102 -2.2102 -3.8302 -3.8302 -4.6402 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 6 7 9 11 15 15 19 20 21 22 10 13 5 11 9 7 10 13 12 12 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 540 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073800044000000000000000000000000016200000030000000000000000001C000001C06180000000C0AC11E04338092630000A603366360009204002002091DB9203064988860A280D1D194A40870980208C8071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(<I>E</I>)-[(<I>Z</I>)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1<I>H</I>-pyrazol-3-yl)-1<I>H</I>-1,2,4-triazole-5-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-[(Z)-2-chloranyl-3-phenyl-prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13ClN6S/c1-10-7-13(19-18-10)14-20-21-15(23)22(14)17-9-12(16)8-11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)(H,21,23)/b12-8-,17-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CVABTOKHXBADGM-BXOFLPTQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.0610933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13ClN6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NN1)C2=NNC(=S)N2N=CC(=CC3=CC=CC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C(=C/C3=CC=CC=C3)/Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.0610933 23 0 0 0 2 2 0 0 1 -1