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

• ChemBase ID: 286498
• Molecular Formular: C13H12N4O3S
• Molecular Mass: 304.32438
• Monoisotopic Mass: 304.06301126
• SMILES: c1(n(c(nn1)SCC(=O)O)N)c1oc2c(c1)cc(cc2)C
• Canonical SMILES: OC(=O)CSc1nnc(n1N)c1cc2c(o1)ccc(c2)C
• InChI: InChI=1S/C13H12N4O3S/c1-7-2-3-9-8(4-7)5-10(20-9)12-15-16-13(17(12)14)21-6-11(18)19/h2-5H,6,14H2,1H3,(H,18,19)
• InChIKey: VBBDDOCINLDJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056486
• PubChem SID: 180672029
• PubChem CID: 61613372

CALCULATED PROPERTIES

• Acid pKa: 4.211845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28342986
• LogD (pH = 7.4): -2.000967
• Log P: 1.0251578
• Molar Refractivity: 92.4496 cm^3
• Polarizability: 31.108 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%