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

• ChemBase ID: 267081
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1(c(nnc1SCC(=O)O)c1ccccc1)C(CC)C
• Canonical SMILES: CCC(n1c(SCC(=O)O)nnc1c1ccccc1)C
• InChI: InChI=1S/C14H17N3O2S/c1-3-10(2)17-13(11-7-5-4-6-8-11)15-16-14(17)20-9-12(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)
• InChIKey: SGQNUPXCGIMETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13465936
• PubChem SID: 164322991
• PubChem CID: 43149447

CALCULATED PROPERTIES

• Acid pKa: 4.1140223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.515946
• LogD (pH = 7.4): -0.17322627
• Log P: 2.9177923
• Molar Refractivity: 91.3831 cm^3
• Polarizability: 31.085192 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%