3266917 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 16 7 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 15 7 14 4 14 15 5 14 26 27 15 7 8 10 16 17 9 18 11 13 12 19 12 20 21 22 23 24 25 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 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 4.5981 5.4071 3.7891 6.3582 4.0981 3.732 3.732 2.866 2.866 4.5981 3.732 4.5981 2 4.5981 5.0981 3.52 3.1215 2.3291 5.135 3.732 5.135 1.69 1.4631 2.31 5.4625 6.8189 6.487 0.4806 2.0684 2.0684 1.7594 3.0194 -1.0194 -0.0194 -1.5194 -2.5194 -1.5194 -3.0194 -2.5194 -3.0194 1.4806 3.0194 0.5632 -0.1271 -1.2094 -1.2094 -3.6394 -2.8294 -2.4825 -3.3294 -3.5564 3.521 2.1742 1.1529 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 6 6 8 9 10 11 14 15 5 14 15 8 10 9 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 202 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C073800040000000000000000000000000016000000030000000000000000001C000001C04180000000C00845804B710860A1008A2022043240012500B7080900DE800080088882822A011108020002080000888070080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 3-(m-tolylmethylsulfanyl)-1,2,4-triazol-4-amine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[(3-methylphenyl)methylthio]-1,2,4-triazol-4-amine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 [3-[(3-methylbenzyl)thio]-1,2,4-triazol-4-yl]amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C10H12N4S/c1-8-3-2-4-9(5-8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 PQHPENUJZSDEGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 220.078267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C10H12N4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 220.29408 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=CC(=CC=C1)CSC2=NN=CN2N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=CC(=CC=C1)CSC2=NN=CN2N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 82 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 220.078267 15 0 0 0 0 0 0 0 1 1