24818215 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 16 8 7 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 16 18 15 9 15 33 18 19 6 18 19 38 19 39 40 9 10 14 20 11 21 12 22 23 13 24 25 13 26 27 28 29 30 31 32 16 17 34 35 36 37 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 14 20 3 1 9 3 8 11 21 3 1 16 1 15 17 34 3 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 5.4641 5.4641 3.732 4.6551 6.2731 5.9641 4.3763 2.866 3.732 2.866 4.5981 3.732 4.5981 2 4.5981 4.5981 3.732 5.4641 4.9641 2.866 4.269 2.2554 2.654 5.2087 4.8101 3.3335 4.1306 4.8101 5.2087 2.31 1.4631 1.69 3.1951 4.5981 4.042 3.1951 3.422 6.3285 4.6285 3.7597 0.5429 -1.4571 -1.4571 2.1307 2.1307 3.0817 3.8907 -2.9571 -2.4571 -3.9571 -2.9571 -4.4571 -3.9571 -2.4571 -0.9571 0.0429 0.5429 1.5429 3.0817 -2.3371 -2.1471 -3.8495 -4.5397 -3.0648 -2.3745 -4.9321 -4.9321 -4.5397 -3.8495 -1.9202 -2.1471 -2.9941 -1.1471 0.6629 1.0798 0.8529 0.0059 3.5833 4.4571 3.8259 8 8 8 8 8 3 3 3 4 4 5 5 6 8 9 16 18 19 6 18 19 14 3 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 317 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073A000400000000000000000000000000160000000300000000000000000018000001E04180000000D28C5C004831006EB10082A000110340010500BC000900520810800008008020080000400001016008000011080000E00000000000000000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-methylcyclohexyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-amino-1<I>H</I>-1,2,4-triazol-3-yl)sulfanyl]-<I>N</I>-(2-methylcyclohexyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-methylcyclohexyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H21N5OS/c1-7-5-3-4-6-9(7)14-10(18)8(2)19-12-15-11(13)16-17-12/h7-9H,3-6H2,1-2H3,(H,14,18)(H3,13,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JPDHCTUFFMUKMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.14668148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H21N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.40 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCCC1NC(=O)C(C)SC2=NNC(=N2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCCC1NC(=O)C(C)SC2=NNC(=N2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.14668148 19 3 0 3 0 0 0 0 1 -1