4-(2,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 237391
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1)S)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cnnc1S)C
• InChI: InChI=1S/C10H11N3S/c1-7-3-4-8(2)9(5-7)13-6-11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
• InChIKey: BWUMYJYNUHZELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03900781
• PubChem SID: 164293301
• PubChem CID: 5015977

CALCULATED PROPERTIES

• Acid pKa: 7.996701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8701793
• LogD (pH = 7.4): 1.7766879
• Log P: 1.8716
• Molar Refractivity: 71.7881 cm^3
• Polarizability: 23.134066 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%