4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27765
• Molecular Formular: C13H17N3S2
• Molecular Mass: 279.42418
• Monoisotopic Mass: 279.08638956
• SMILES: c1(c2c3c(sc2)CCCC3)n(c(nn1)S)C(C)C
• Canonical SMILES: CC(n1c(S)nnc1c1csc2c1CCCC2)C
• InChI: InChI=1S/C13H17N3S2/c1-8(2)16-12(14-15-13(16)17)10-7-18-11-6-4-3-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17)
• InChIKey: GXYQMRCSDPKVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-isopropyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Isopropyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423444
• PubChem SID: 160991072
• PubChem CID: 17310924

CALCULATED PROPERTIES

• Acid pKa: 8.138083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0577426
• LogD (pH = 7.4): 3.9888084
• Log P: 4.0587463
• Molar Refractivity: 90.4039 cm^3
• Polarizability: 30.176811 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false