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

• ChemBase ID: 27771
• Molecular Formular: C11H9N3S2
• Molecular Mass: 247.33926
• Monoisotopic Mass: 247.0237893
• SMILES: c1(c2csc3c2cccc3)n(c(nn1)S)C
• Canonical SMILES: Cn1c(S)nnc1c1csc2c1cccc2
• InChI: InChI=1S/C11H9N3S2/c1-14-10(12-13-11(14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6H,1H3,(H,13,15)
• InChIKey: HYAGAYJNXSBVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(1-Benzothien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 588687-45-0
• MDL Number: MFCD03423457
• PubChem SID: 160991078
• PubChem CID: 3728126

CALCULATED PROPERTIES

• Acid pKa: 8.039421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.795005
• LogD (pH = 7.4): 2.7102792
• Log P: 2.7962525
• Molar Refractivity: 80.0505 cm^3
• Polarizability: 27.546984 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