2-({5-[2-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 10924
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: n1nc([nH]c1c1ccccc1OC(C)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc([nH]1)c1ccccc1OC(C)C
• InChI: InChI=1S/C13H15N3O3S/c1-8(2)19-10-6-4-3-5-9(10)12-14-13(16-15-12)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: PKQRPTBQWYLOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[2-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: {[5-(2-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: [5-(2-Isopropoxy-phenyl)-4H-[1,2,4]triazol-3-yl-sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD00423338
• PubChem SID: 160974231
• PubChem CID: 2865041

CALCULATED PROPERTIES

• Acid pKa: 3.4876227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.004609767
• LogD (pH = 7.4): -1.435036
• Log P: 2.0139227
• Molar Refractivity: 88.4256 cm^3
• Polarizability: 30.026577 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false