12725100 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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 4 7 7 10 20 6 7 6 6 8 9 11 16 12 17 14 18 19 13 21 13 22 23 15 24 25 26 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 2.366 3.9538 3.675 2.057 2.866 2.866 3.366 2 3.732 3.5471 2 3.732 2.866 4.1349 3.7281 1.4631 4.269 3.1164 3.0331 4.5704 1.4631 4.269 2.866 4.7515 4.0926 3.1115 0.5469 1.3559 -0.4042 -0.4042 -1.992 -0.992 0.5469 -2.492 -2.492 2.2694 -3.492 -3.492 -3.992 3.0784 3.992 -2.182 -2.182 2.7154 1.9227 1.2911 -3.802 -3.802 -4.612 3.0136 4.4936 4.0568 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 5 5 8 9 11 12 4 7 6 7 6 8 9 11 12 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 204 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04311086C81000A4022262240082D0092000A90988A02804988828A28099118420086890020888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 N-allyl-3-phenyl-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-phenyl-N-prop-2-enyl-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3-phenyl-N-prop-2-enyl-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3-phenyl-N-prop-2-enyl-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 allyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C11H11N3S/c1-2-8-12-11-13-10(14-15-11)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,12,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 OLBWAFNEPWLIHQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 217.067368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C11H11N3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 217.29014 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C=CCNC1=NC(=NS1)C2=CC=CC=C2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C=CCNC1=NC(=NS1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 66 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 217.067368 15 0 0 0 0 0 0 0 1 3