1-(carboxylatomethyl)-4-(carboxymethyl)-3,5-dimethyl-1H-1,2,4-triazol-4-ium

• ChemBase ID: 60432
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: [n+]1(c(n(nc1C)CC(=O)[O-])C)CC(=O)O
• Canonical SMILES: [O-]C(=O)Cn1nc([n+](c1C)CC(=O)O)C
• InChI: InChI=1S/C8H11N3O4/c1-5-9-11(4-8(14)15)6(2)10(5)3-7(12)13/h3-4H2,1-2H3,(H-,12,13,14,15)
• InChIKey: YVNHSBGUKWKREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxylatomethyl)-4-(carboxymethyl)-3,5-dimethyl-1H-1,2,4-triazol-4-ium
• IUPAC Traditional name: 1-(carboxylatomethyl)-4-(carboxymethyl)-3,5-dimethyl-1,2,4-triazol-4-ium
• Synonyms: [4-(Carboxymethyl)-3,5-dimethyl-1H-1,2,4-triazol-4-ium-1-yl]acetate

Database IDs

• MDL Number: MFCD19103389
• PubChem SID: 162026173
• PubChem CID: 56760739

CALCULATED PROPERTIES

• Acid pKa: 1.337945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -8.259779
• LogD (pH = 7.4): -9.306661
• Log P: -5.6080656
• Molar Refractivity: 81.1069 cm^3
• Polarizability: 18.554758 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false