8146164 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 8 8 7 7 7 7 7 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 16 15 18 15 10 13 14 7 14 16 16 17 20 17 24 25 10 11 15 26 27 28 12 29 30 13 31 32 33 34 35 36 19 21 37 38 22 23 39 40 41 42 43 44 24 45 25 46 47 48 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 9 10 11 15 26 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 6.5856 2.866 2 4.5981 5.4641 7.0468 5.5686 7.767 3.732 3.732 4.5981 5.4641 5.4641 4.5981 2.866 6.3776 6.5468 2 6.9535 8.0413 2 6.3657 7.948 6.7725 8.3548 3.732 3.1215 3.52 4.9966 4.1996 6.0747 5.6762 5.6762 6.0747 3.9875 4.386 1.3894 1.788 8.1061 8.6579 7.9765 2.62 2 1.38 5.7491 8.3125 6.408 8.9714 0.3564 3.4715 1.9715 0.4715 -1.0285 -1.3649 -2.023 -4.9715 1.9715 0.9715 2.4715 1.9715 0.9715 -0.5285 2.4715 -0.6217 -2.2309 3.9715 -3.1444 -1.2603 4.9715 -3.9535 -3.249 -4.867 -4.1625 2.5915 1.0792 0.3889 2.9465 2.9465 1.8639 2.5541 0.3889 1.0792 -0.4208 -1.1111 4.0792 3.3889 -1.877 -1.1955 -0.6437 4.9715 5.5915 4.9715 -3.8886 -2.7474 -5.3686 -4.2273 8 8 8 8 8 8 8 6 8 8 8 8 5 5 6 6 7 8 8 9 19 19 22 23 7 16 16 17 17 24 25 15 22 23 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001000000002C5800000000000000018000001E04080000000D00E19A063F8893081400AC0232F76C009280203102280DD8213864988820FAC091918620086E8802C8C8069811020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3R)-1-[[4-methyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3<I>R</I>)-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3R)-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3R)-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-1-[[4-methyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]nipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H23N5O2S/c1-3-24-16(23)14-5-4-10-21(11-14)12-22-17(25)20(2)15(19-22)13-6-8-18-9-7-13/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDIVZFDFRRVWFB-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.15724617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H23N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1CCCN(C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@@H]1CCCN(C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.15724617 25 1 1 0 0 0 0 0 1 -1