56642944 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 17 9 9 9 7 7 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 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 16 16 17 18 20 30 15 15 15 9 19 20 7 19 26 18 10 19 28 29 20 12 13 15 14 18 16 21 17 22 17 23 24 25 27 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 7 -1 6 18 12 25 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 3.1579 5.9128 6.9128 4.9128 1.4782 2.4487 3.3147 0.6691 2.2213 0 5.9128 5.0468 6.7788 5.0468 5.9128 6.7788 5.9128 4.1808 1.5827 0.5 7.3158 4.5098 7.3158 5.9128 4.1808 2.4487 0.2478 2.0924 2.811 4.1579 0 7.2701 6.2701 6.2701 3.7756 5.2701 4.7701 5.1768 3.1064 4.4337 5.2701 4.7701 4.7701 3.7701 6.2701 3.7701 3.2701 5.2701 4.7701 3.5677 5.0801 3.4601 3.4601 2.6501 5.8901 5.8901 3.0013 2.5 3.298 0 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 10 11 11 12 13 14 16 19 20 10 19 20 12 13 14 16 17 17 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073818004000000000000000000000000016000000030000000000000000001C000001D00180000000C00C118143510866A1000A2023063240012000B3080800DE8002800988828A28011108020003088000888070080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[2-(trifluoromethyl)phenyl]methyleneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-<I>N</I>-[(<I>E</I>)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-1,2,4-triazol-3-yl)-[(E)-[2-(trifluoromethyl)benzylidene]amino]amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H9F3N6.ClH/c11-10(12,13)8-4-2-1-3-7(8)5-15-17-9-18-16-6-19(9)14;/h1-6H,14H2,(H,17,18);1H/b15-5+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMUBRMHKPPKFGG-GBDQXREISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.0607565 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H10ClF3N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C=NNC2=NN=CN2N)C(F)(F)F.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)/C=N/NC2=NN=CN2N)C(F)(F)F.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.0607565 20 0 0 0 1 1 0 0 2 -1