sodium 2-(1H-1,2,4-triazol-1-yl)acetate

• ChemBase ID: 249175
• Molecular Formular: C4H4N3NaO2
• Molecular Mass: 149.08323
• Monoisotopic Mass: 149.02012066
• SMILES: n1cnn(CC(=O)[O-])c1.[Na+]
• Canonical SMILES: [O-]C(=O)Cn1cncn1.[Na+]
• InChI: InChI=1S/C4H5N3O2.Na/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);/q;+1/p-1
• InChIKey: IZYZVGMQWYKDBW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1H-1,2,4-triazol-1-yl)acetate
• IUPAC Traditional name: sodium 2-(1,2,4-triazol-1-yl)acetate
• Synonyms: sodium 1H-1,2,4-triazol-1-ylacetate

Database IDs

• MDL Number: MFCD06681170
• PubChem SID: 164305085
• PubChem CID: 23670802

CALCULATED PROPERTIES

• Acid pKa: 3.194994
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2961607
• LogD (pH = 7.4): -4.2852464
• Log P: -1.2627583
• Molar Refractivity: 51.0572 cm^3
• Polarizability: 10.512853 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): -3.511

Product Information

• Purity: 95%