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

• ChemBase ID: 10918
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1nc(n(c1c1ccc(cc1)O)CC)SCC(=O)O
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccc(cc1)O
• InChI: InChI=1S/C12H13N3O3S/c1-2-15-11(8-3-5-9(16)6-4-8)13-14-12(15)19-7-10(17)18/h3-6,16H,2,7H2,1H3,(H,17,18)
• InChIKey: JPHLVCJUPFHPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-ethyl-5-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: [4-Ethyl-5-(4-hydroxyphenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD02226921
• PubChem SID: 160974225
• PubChem CID: 5413359

CALCULATED PROPERTIES

• Acid pKa: 3.7945435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.036085945
• LogD (pH = 7.4): -1.5950185
• Log P: 1.6751297
• Molar Refractivity: 84.4212 cm^3
• Polarizability: 28.038454 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false