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

• ChemBase ID: 27756
• Molecular Formular: C10H13N3S2
• Molecular Mass: 239.36032
• Monoisotopic Mass: 239.05508943
• SMILES: c1(c2c(c(sc2)C)CC)n(c(nn1)S)C
• Canonical SMILES: CCc1c(C)scc1c1nnc(n1C)S
• InChI: InChI=1S/C10H13N3S2/c1-4-7-6(2)15-5-8(7)9-11-12-10(14)13(9)3/h5H,4H2,1-3H3,(H,12,14)
• InChIKey: MKEVRZYWAPDSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Ethyl-5-methylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol; 5-(4-ethyl-5-methyl-3-thienyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 590376-88-8
• MDL Number: MFCD03423436
• PubChem SID: 160991063
• PubChem CID: 3767452

CALCULATED PROPERTIES

• Acid pKa: 8.126492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3034866
• LogD (pH = 7.4): 3.2328508
• Log P: 3.3045204
• Molar Refractivity: 78.5147 cm^3
• Polarizability: 25.38324 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