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

• ChemBase ID: 267739
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: n1(c(nnc1SCC(=O)O)c1ccccc1)C(COC)C
• Canonical SMILES: COCC(n1c(SCC(=O)O)nnc1c1ccccc1)C
• InChI: InChI=1S/C14H17N3O3S/c1-10(8-20-2)17-13(11-6-4-3-5-7-11)15-16-14(17)21-9-12(18)19/h3-7,10H,8-9H2,1-2H3,(H,18,19)
• InChIKey: JALYBPZTCHCKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13465840
• PubChem SID: 164323649
• PubChem CID: 43149419

CALCULATED PROPERTIES

• Acid pKa: 4.0086303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48850062
• LogD (pH = 7.4): -1.1636553
• Log P: 1.9914865
• Molar Refractivity: 93.154 cm^3
• Polarizability: 31.794964 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%