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

• ChemBase ID: 27731
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: n1(c(c2cc(sc2)C)nnc1S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc(c1)C
• InChI: InChI=1S/C9H11N3S2/c1-3-12-8(10-11-9(12)13)7-4-6(2)14-5-7/h4-5H,3H2,1-2H3,(H,11,13)
• InChIKey: YPRAIHQGMMEDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438230-66-1
• MDL Number: MFCD03075349
• PubChem SID: 160991038
• PubChem CID: 756691

CALCULATED PROPERTIES

• Acid pKa: 7.9833946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7019186
• LogD (pH = 7.4): 2.606857
• Log P: 2.7033384
• Molar Refractivity: 73.6211 cm^3
• Polarizability: 23.627207 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