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

• ChemBase ID: 27730
• Molecular Formular: C8H9N3S2
• Molecular Mass: 211.30716
• Monoisotopic Mass: 211.0237893
• SMILES: n1(c(c2cc(sc2)C)nnc1S)C
• Canonical SMILES: Cc1scc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C8H9N3S2/c1-5-3-6(4-13-5)7-9-10-8(12)11(7)2/h3-4H,1-2H3,(H,10,12)
• InChIKey: VNHTUWVJDPAIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588685-90-9
• MDL Number: MFCD03423415
• PubChem SID: 160991037
• PubChem CID: 3685050

CALCULATED PROPERTIES

• Acid pKa: 7.9199843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3448935
• LogD (pH = 7.4): 2.2368047
• Log P: 2.3465304
• Molar Refractivity: 68.8725 cm^3
• Polarizability: 21.789537 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