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

• ChemBase ID: 12590
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: n1nc(n(c1c1ccc(cc1)OC)CC=C)SCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CC=C)SCC(=O)O
• InChI: InChI=1S/C14H15N3O3S/c1-3-8-17-13(10-4-6-11(20-2)7-5-10)15-16-14(17)21-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)
• InChIKey: PWGUDLWXVDLHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01164023
• PubChem SID: 160975897
• PubChem CID: 789075

CALCULATED PROPERTIES

• Acid pKa: 3.8265853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5157693
• LogD (pH = 7.4): -1.05603
• Log P: 2.1954656
• Molar Refractivity: 93.3176 cm^3
• Polarizability: 31.609678 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false