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

• ChemBase ID: 759312
• Molecular Formular: C12H11N7O2S
• Molecular Mass: 317.32644
• Monoisotopic Mass: 317.06949363
• SMILES: n1(c(nnc1SCC(=O)O)Cc1nnn[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)Cc1[nH]nnn1
• InChI: InChI=1S/C12H11N7O2S/c20-11(21)7-22-12-16-15-10(6-9-13-17-18-14-9)19(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21)(H,13,14,17,18)
• InChIKey: FLNMTFOZRJOIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4328768
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0855315
• LogD (pH = 7.4): -4.1284084
• Log P: 0.84581447
• Molar Refractivity: 93.5874 cm^3
• Polarizability: 30.31676 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.74
• LOG S: -1.8
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 6