2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 247153
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1SCC(=O)O)c1ccccc1)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccccc1
• InChI: InChI=1S/C12H13N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h3-7H,2,8H2,1H3,(H,16,17)
• InChIKey: XYDMEZQTZHRQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid

Database IDs

• CAS Number: 305337-11-5
• MDL Number: MFCD01163892
• PubChem SID: 164303063
• PubChem CID: 789066

CALCULATED PROPERTIES

• Acid pKa: 3.9722567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44035274
• LogD (pH = 7.4): -1.1973134
• Log P: 1.9786949
• Molar Refractivity: 82.4403 cm^3
• Polarizability: 27.40857 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%