4-methyl-5-[5-(propan-2-yl)thiophen-3-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27746
• Molecular Formular: C10H13N3S2
• Molecular Mass: 239.36032
• Monoisotopic Mass: 239.05508943
• SMILES: n1(c(c2cc(sc2)C(C)C)nnc1S)C
• Canonical SMILES: CC(c1scc(c1)c1nnc(n1C)S)C
• InChI: InChI=1S/C10H13N3S2/c1-6(2)8-4-7(5-15-8)9-11-12-10(14)13(9)3/h4-6H,1-3H3,(H,12,14)
• InChIKey: YWZJKSFICYLCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[5-(propan-2-yl)thiophen-3-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-isopropylthiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-Isopropylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol; 5-(5-isopropyl-3-thienyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 588687-48-3
• MDL Number: MFCD03423428
• PubChem SID: 160991053
• PubChem CID: 5191231

CALCULATED PROPERTIES

• Acid pKa: 8.02123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0768106
• LogD (pH = 7.4): 2.9888504
• Log P: 3.078118
• Molar Refractivity: 77.8681 cm^3
• Polarizability: 25.466043 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