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

• ChemBase ID: 244480
• Molecular Formular: C9H10N4O3S
• Molecular Mass: 254.2657
• Monoisotopic Mass: 254.0473612
• SMILES: c1(n(c(nn1)SCC(=O)O)N)c1c(occ1)C
• Canonical SMILES: Cc1occc1c1nnc(n1N)SCC(=O)O
• InChI: InChI=1S/C9H10N4O3S/c1-5-6(2-3-16-5)8-11-12-9(13(8)10)17-4-7(14)15/h2-3H,4,10H2,1H3,(H,14,15)
• InChIKey: BGNZMSYUWRAWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382014
• PubChem SID: 164300390
• PubChem CID: 2471302

CALCULATED PROPERTIES

• Acid pKa: 4.03475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7058728
• LogD (pH = 7.4): -3.367662
• Log P: -0.22758123
• Molar Refractivity: 76.3529 cm^3
• Polarizability: 23.694773 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%