727888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 8 8 8 9 9 9 7 6 7 9 4 7 16 6 10 8 10 11 12 13 14 15 2 1 1 1 1 1 1 2 3 1 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 2 3.7601 3.2601 4.2601 7.0064 4.5691 2.9511 5.5202 3.7601 6.2633 5.2291 6.0087 3.1401 3.7601 4.3801 2.8956 -0.2414 -0.5202 1.0186 1.0186 1.0968 0.0676 0.0676 -0.2414 -1.5202 0.4277 -0.7889 -0.6232 -1.5202 -2.1402 -1.5202 1.5202 8 8 8 8 8 2 2 3 3 4 6 7 4 7 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180638000400000000000000000000000000100000000000000000000000000000000001C041800000008008100040300036200003404022020001000000000090500003800008080000000000400000008020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)acetonitrile IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetonitrile IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetonitrile IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethanenitrile IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)acetonitrile InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C5H6N4S/c1-9-4(2-3-6)7-8-5(9)10/h2H2,1H3,(H,8,10) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 HZCRMZYIXZYCGX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 154.031317 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H6N4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 154.19294 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN1C(=NNC1=S)CC#N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN1C(=NNC1=S)CC#N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 83.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 154.031317 10 0 0 0 0 0 0 0 1 2