2798515 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 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 8 -1 9 -1 12 1 13 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 20 21 22 25 17 24 23 23 23 26 26 26 12 13 12 13 19 20 16 25 29 24 25 24 19 20 21 22 23 21 22 27 28 26 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 1 2 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 27 28 29 4.5981 4.5981 3.5981 5.5981 2.9225 2.7013 4.3193 2 7.1962 2.866 7.1962 2.866 6.3301 5.0981 3.7891 5.4071 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 4.0981 3.5103 3.1951 6.001 5.4625 0.4216 -4.5784 -3.5784 -3.5784 4.5784 3.1816 4.3572 -1.0784 -1.0784 0.4216 -0.0784 -0.5784 -0.5784 2.9604 2.0094 2.0094 -0.5784 -2.5784 -1.0784 -1.0784 -2.0784 -2.0784 -3.5784 1.4216 2.9604 3.7694 -2.3884 -2.3884 3.462 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 17 17 18 18 19 20 16 25 24 25 24 19 20 21 22 21 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 13 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 000003710073B9C040000000000000000000000000016000000030000000000000000001C000001D041C0000000C08815B1031D1867B5008A3022662670092D00BE00AB035A81400648A882822A0D9D180200060880208C8071080000E10000040040001002000008008000200000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[[2,6-dinitro-4-(trifluoromethyl)phenyl]thio]-5-(trifluoromethyl)-1H-1,2,4-triazole IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[[2,6-dinitro-4-(trifluoromethyl)phenyl]thio]-5-(trifluoromethyl)-1H-1,2,4-triazole InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C10H3F6N5O4S/c11-9(12,13)3-1-4(20(22)23)6(5(2-3)21(24)25)26-8-17-7(18-19-8)10(14,15)16/h1-2H,(H,17,18,19) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 VMGMYZKRAXHYGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 402.980994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C10H3F6N5O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 403.217339 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=C(C=C(C(=C1[N+](=O)[O-])SC2=NNC(=N2)C(F)(F)F)[N+](=O)[O-])C(F)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=C(C=C(C(=C1[N+](=O)[O-])SC2=NNC(=N2)C(F)(F)F)[N+](=O)[O-])C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 159 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 402.980994 26 0 0 0 0 0 0 0 1 3