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

• ChemBase ID: 27753
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c1(c2c(c(sc2)C)C)n(c(nn1)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1C)C
• InChI: InChI=1S/C11H13N3S2/c1-4-5-14-10(12-13-11(14)15)9-6-16-8(3)7(9)2/h4,6H,1,5H2,2-3H3,(H,13,15)
• InChIKey: ZCJCQQGBQCJTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethylthiophen-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4,5-dimethylthiophen-3-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(4,5-dimethylthien-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423433
• PubChem SID: 160991060
• PubChem CID: 843550

CALCULATED PROPERTIES

• Acid pKa: 8.1391535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5902004
• LogD (pH = 7.4): 3.5214217
• Log P: 3.5912015
• Molar Refractivity: 83.0764 cm^3
• Polarizability: 27.059921 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false