56593039 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 33 9 9 8 8 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 2 3 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 21 19 20 11 12 13 9 10 13 7 8 13 14 16 11 22 23 12 24 25 26 27 28 29 15 16 17 18 30 20 31 19 32 21 21 33 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 33 5.8144 2.3503 4.2147 2 3.4013 3.5823 3.2733 4.5823 2.8135 4.3958 3.2202 4.8025 2.9945 4.0823 4.0823 4.8913 3.2163 4.9483 4.9483 3.2163 4.0823 2.2995 2.3828 4.3525 4.9974 3.2635 2.6186 5.3165 5.2332 5.481 2.6794 5.4853 4.0823 -4.0442 -4.0442 4.0442 1.1991 2.2172 0.4946 -0.4565 0.4946 3.0262 2.3217 3.9397 3.2352 1.3036 -1.0442 -2.0442 -0.4565 -2.5442 -2.5442 -3.5442 -3.5442 -4.0442 3.3729 2.5802 1.7032 2.1717 4.5582 4.0897 2.8885 3.6812 -0.6481 -2.2342 -2.2342 -4.6642 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 14 15 15 17 18 19 20 7 8 14 16 16 17 18 20 19 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 371 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B1800000000000000000000000000001600000003C400000000000000001C000001F00080000000C08E19E0E3D8093000400AA03346750009204042092001698203874988A60A2809111832000608E0298C8071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3,5-difluorophenyl)triazol-2-yl]-morpholino-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3,5-difluorophenyl)-2-triazolyl]-(4-morpholinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3,5-difluorophenyl)triazol-2-yl]-morpholin-4-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3,5-difluorophenyl)triazol-2-yl]-morpholin-4-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-2-yl]-morpholin-4-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3,5-difluorophenyl)triazol-2-yl]-morpholino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12F2N4O2/c14-10-5-9(6-11(15)7-10)12-8-16-19(17-12)13(20)18-1-3-21-4-2-18/h5-8H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDOWWTSKEKWKGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.09283196 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12F2N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C(=O)N2N=CC(=N2)C3=CC(=CC(=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C(=O)N2N=CC(=N2)C3=CC(=CC(=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.09283196 21 0 0 0 0 0 0 0 1 -1