sodium 2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)acetate

• ChemBase ID: 267282
• Molecular Formular: C11H10N3NaO2
• Molecular Mass: 239.20577
• Monoisotopic Mass: 239.06707086
• SMILES: n1(c(nnc1CC(=O)[O-])c1ccccc1)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nnc(n1C)c1ccccc1.[Na+]
• InChI: InChI=1S/C11H11N3O2.Na/c1-14-9(7-10(15)16)12-13-11(14)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,15,16);/q;+1/p-1
• InChIKey: RARHJXNBIAVCCT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)acetate
• IUPAC Traditional name: sodium 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetate
• Synonyms: sodium 2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)acetate

Database IDs

• MDL Number: MFCD16547548
• PubChem SID: 164323192
• PubChem CID: 47002979

CALCULATED PROPERTIES

• Acid pKa: 4.1864367
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17735748
• LogD (pH = 7.4): -1.8872077
• Log P: 1.1580637
• Molar Refractivity: 80.8492 cm^3
• Polarizability: 22.38316 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -3.551

Product Information

• Purity: 95%