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

• ChemBase ID: 27736
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: n1(c(c2cc(sc2)CC)nnc1S)C
• Canonical SMILES: CCc1scc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C9H11N3S2/c1-3-7-4-6(5-14-7)8-10-11-9(13)12(8)2/h4-5H,3H2,1-2H3,(H,11,13)
• InChIKey: JNRWERUYDGXLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588674-76-4
• MDL Number: MFCD03423419
• PubChem SID: 160991043
• PubChem CID: 4598698

CALCULATED PROPERTIES

• Acid pKa: 7.9742856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7896483
• LogD (pH = 7.4): 2.692806
• Log P: 2.791099
• Molar Refractivity: 73.3965 cm^3
• Polarizability: 23.627195 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