2-[5-(4-methyl-1,3-oxazol-5-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 628477
• Molecular Formular: C13H12N4O3S
• Molecular Mass: 304.32438
• Monoisotopic Mass: 304.06301126
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)c1c(nco1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ocnc1C)Cc1cccs1
• InChI: InChI=1S/C13H12N4O3S/c1-8-12(20-7-14-8)13-15-10(5-9-3-2-4-21-9)16-17(13)6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
• InChIKey: GMPAIXNGHKMMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-methyl-1,3-oxazol-5-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(4-methyl-1,3-oxazol-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(4-methyl-1,3-oxazol-5-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8350723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14220381
• LogD (pH = 7.4): -1.7498676
• Log P: 1.5270437
• Molar Refractivity: 96.7363 cm^3
• Polarizability: 28.61471 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -2.13
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5