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

• ChemBase ID: 27761
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c1(c2c3c(sc2)CCCC3)n(c(nn1)S)C
• Canonical SMILES: Cn1c(S)nnc1c1csc2c1CCCC2
• InChI: InChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-6-16-9-5-3-2-4-7(8)9/h6H,2-5H2,1H3,(H,13,15)
• InChIKey: HGDUMJUNVVQPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423441
• PubChem SID: 160991068
• PubChem CID: 4501616

CALCULATED PROPERTIES

• Acid pKa: 8.055908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2841556
• LogD (pH = 7.4): 3.2022812
• Log P: 3.2853632
• Molar Refractivity: 81.2365 cm^3
• Polarizability: 26.497784 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false