70679352 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 31 32 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 9 11 7 8 23 11 12 12 7 19 20 21 22 10 24 25 10 26 27 13 14 15 16 28 17 29 18 30 18 31 32 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 28 29 30 31 32 2.3145 3.1235 3.6235 3.9325 2.6235 4.0245 4.247 2.6235 2.2225 2 3.1235 3.6235 4.2113 3.8045 5.2058 4.3923 5.7936 5.3868 4.1624 4.6445 4.8056 4.6335 3.8925 2.7614 2.0649 1.7378 1.3955 3.1879 5.458 4.1402 6.4102 5.7513 -0.4272 1.1606 3.3512 -0.4272 -1.3782 1.5945 2.5694 3.3512 1.5945 2.5694 0.1606 -1.3782 -2.1873 -3.1008 -2.0827 -3.9098 -2.8918 -3.8053 0.99 1.5945 2.3004 3.0541 3.9098 3.9557 3.6202 1.2079 2.7074 -3.1656 -1.5163 -4.4762 -2.827 -4.3069 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 13 13 14 15 16 17 5 11 11 12 12 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073800040000000000000000000000000016000000030000000040000000001C000001C04104000000C00C11B04311087C81000A4022266640082D0092002A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-6,9,14H,7-8,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZRYMVCQKGAFSDT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.09391764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C=CCN1)C2=NC(=NS2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C=CCN1)C2=NC(=NS2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.09391764 18 0 0 0 0 0 0 0 1 -1