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

• ChemBase ID: 27752
• Molecular Formular: C10H13N3S2
• Molecular Mass: 239.36032
• Monoisotopic Mass: 239.05508943
• SMILES: c1(c2c(c(sc2)C)C)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc(c1C)C
• InChI: InChI=1S/C10H13N3S2/c1-4-13-9(11-12-10(13)14)8-5-15-7(3)6(8)2/h5H,4H2,1-3H3,(H,12,14)
• InChIKey: BFYUHUPSLYRBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethylthiophen-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4,5-dimethyl-3-thienyl)-4-ethyl-4H-1,2,4-triazole-3-thiol; 5-(4,5-Dimethylthien-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 438229-96-0
• MDL Number: MFCD03075301
• PubChem SID: 160991059
• PubChem CID: 756796

CALCULATED PROPERTIES

• Acid pKa: 8.133264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2157428
• LogD (pH = 7.4): 3.1461065
• Log P: 3.2167597
• Molar Refractivity: 78.6623 cm^3
• Polarizability: 25.383299 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