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

• ChemBase ID: 829804
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: c1(n(c(nn1)SCC(=O)O)C)c1[nH]ncc1
• Canonical SMILES: Cn1c(SCC(=O)O)nnc1c1ccn[nH]1
• InChI: InChI=1S/C8H9N5O2S/c1-13-7(5-2-3-9-10-5)11-12-8(13)16-4-6(14)15/h2-3H,4H2,1H3,(H,9,10)(H,14,15)
• InChIKey: JNVUZNSEXWDARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5355363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1195796
• LogD (pH = 7.4): -3.522449
• Log P: -0.15392788
• Molar Refractivity: 71.2566 cm^3
• Polarizability: 22.472397 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -1.36
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4