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

• ChemBase ID: 27755
• Molecular Formular: C11H15N3S2
• Molecular Mass: 253.3869
• Monoisotopic Mass: 253.0707395
• SMILES: c1(c2c(c(sc2)C)C)n(c(nn1)S)C(C)C
• Canonical SMILES: Cc1scc(c1C)c1nnc(n1C(C)C)S
• InChI: InChI=1S/C11H15N3S2/c1-6(2)14-10(12-13-11(14)15)9-5-16-8(4)7(9)3/h5-6H,1-4H3,(H,13,15)
• InChIKey: YEYHOIHKPPZEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethylthiophen-3-yl)-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4,5-dimethylthiophen-3-yl)-4-isopropyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4,5-Dimethylthien-3-yl)-4-isopropyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423435
• PubChem SID: 160991062
• PubChem CID: 17310922

CALCULATED PROPERTIES

• Acid pKa: 8.174901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6324084
• LogD (pH = 7.4): 3.5686462
• Log P: 3.6333349
• Molar Refractivity: 83.0811 cm^3
• Polarizability: 27.22279 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