2-{[4-amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 240077
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C(C)(C)C)cc1)N
• Canonical SMILES: OC(=O)CSc1nnc(n1N)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20)
• InChIKey: ZIBDJMMHSBOWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02046329
• PubChem SID: 164295987
• PubChem CID: 654934

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.2539644
• LogD (pH = 7.4): -1.2947584
• Log P: 1.9776682
• Molar Refractivity: 97.3557 cm^3
• Polarizability: 32.2271 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7825413
• H Acceptors: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%