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

• ChemBase ID: 12591
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: n1nc(n(c1SCC(=O)O)CC)c1ccc(cc1)OC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccc(cc1)OC
• InChI: InChI=1S/C13H15N3O3S/c1-3-16-12(9-4-6-10(19-2)7-5-9)14-15-13(16)20-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: FJBCBLNPKJYVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00269183
• PubChem SID: 160975898
• PubChem CID: 789080

CALCULATED PROPERTIES

• Acid pKa: 3.7870972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10261756
• LogD (pH = 7.4): -1.4489526
• Log P: 1.8210237
• Molar Refractivity: 88.9035 cm^3
• Polarizability: 29.941721 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false