467825 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 22 24 24 25 26 26 27 27 28 28 29 29 30 15 22 16 23 10 38 7 12 21 15 18 25 21 25 31 11 12 13 14 15 32 33 34 16 17 35 36 37 19 20 39 22 24 23 40 23 41 42 43 26 27 44 28 45 29 46 30 47 30 48 31 1 1 1 1 1 1 1 1 1 2 1 2 2 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 10 4 11 12 13 1 1 11 10 14 15 32 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5.5116 2 3.732 2.732 5.5981 4.7026 5.7026 7.1808 7.7144 3.732 3.732 4.732 3.732 2.866 4.5981 2.866 4.5981 5.6808 2.866 4.5981 6.5116 6.1808 3.732 6.0875 6.6808 7.082 5.4997 7.4888 5.9064 6.901 7.3077 3.732 5.207 4.5716 3.176 2.3291 2.556 2.422 5.135 2.3291 5.135 6.6405 6.7974 6.9329 7.4464 4.8831 8.1054 5.542 -0.5418 -2.6351 -5.6351 -1.6351 -2.1351 0.8594 -3.1296 -2.4715 5.6351 -1.6351 -0.6351 -1.6351 -2.6351 -0.1351 -0.1351 -3.1351 -3.1351 1.0674 -4.1351 -4.1351 -1.7283 0.2013 -4.6351 1.9809 -3.3375 2.0854 2.7899 2.999 3.7035 3.808 4.7215 -0.0151 -1.2366 -2.234 0.4019 0.1749 -0.672 -1.0981 -2.8251 -4.4451 -4.4451 -1.1219 0.1365 -3.9039 1.5838 2.7251 3.0638 4.205 8 8 8 8 8 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 8 8 10 11 13 13 16 17 18 19 20 24 24 26 27 28 29 15 22 7 21 15 18 25 21 25 4 14 16 17 19 20 22 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA180400000000000000000000000000162C0000030600000000000000001F400001F04080800000D4CC5DE0CB79196081208B60724636400B2F0AB718AB81DC834382C988AAEA2A099118470086EC003B8980F90C0E00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-thiazolyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(2<I>R</I>,3<I>R</I>)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(2R,3R)-3-[2,4-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OPAHEYNNJWPQPX-RCDICMHDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.11218768 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H17F2N5OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.11218768 31 2 2 0 0 0 0 0 1 -1