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

• ChemBase ID: 253009
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1)SCC(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)CSc1nncn1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H15N3O2S/c1-9(2)10-3-5-11(6-4-10)16-8-14-15-13(16)19-7-12(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)
• InChIKey: KGWGJFNUSXAZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691292
• PubChem SID: 164308919
• PubChem CID: 16227563

CALCULATED PROPERTIES

• Acid pKa: 3.6482017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.060484614
• LogD (pH = 7.4): -1.4980038
• Log P: 1.9195
• Molar Refractivity: 86.8778 cm^3
• Polarizability: 29.24958 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%