4-(4-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239696
• Molecular Formular: C13H11N3S2
• Molecular Mass: 273.37654
• Monoisotopic Mass: 273.03943937
• SMILES: n1(c(nnc1S)c1sccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1cccs1
• InChI: InChI=1S/C13H11N3S2/c1-9-4-6-10(7-5-9)16-12(14-15-13(16)17)11-3-2-8-18-11/h2-8H,1H3,(H,15,17)
• InChIKey: LXHLUIVFLDIUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-methylphenyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD02854316
• PubChem SID: 164295606
• PubChem CID: 949469

CALCULATED PROPERTIES

• Acid pKa: 7.9803214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0140948
• LogD (pH = 7.4): 2.917347
• Log P: 3.0155
• Molar Refractivity: 98.7384 cm^3
• Polarizability: 30.308989 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.475

Product Information

• Purity: 95%