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

• ChemBase ID: 428979
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N4O2S/c1-18-12(16-17-14(18)21-8-13(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,15H,6,8H2,1H3,(H,19,20)
• InChIKey: VIOUGNXUALTKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7503371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.113015406
• LogD (pH = 7.4): -1.6381996
• Log P: 1.5257148
• Molar Refractivity: 82.8392 cm^3
• Polarizability: 31.84835 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -1.53
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5