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

• ChemBase ID: 244827
• Molecular Formular: C11H12N4O3S
• Molecular Mass: 280.30298
• Monoisotopic Mass: 280.06301126
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1N)SCC(=O)O
• InChI: InChI=1S/C11H12N4O3S/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
• InChIKey: VGSUDIOIUWNJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01166520
• PubChem SID: 164300737
• PubChem CID: 854611

CALCULATED PROPERTIES

• Polarizability: 27.50629 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5981853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6291873
• LogD (pH = 7.4): -3.0712197
• Log P: 0.27494067
• Molar Refractivity: 85.153 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%