methyl 5-chloro-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 14844
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1(c([nH]nn1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nn[nH]c1Cl
• InChI: InChI=1S/C4H4ClN3O2/c1-10-4(9)2-3(5)7-8-6-2/h1H3,(H,6,7,8)
• InChIKey: FTUOGIDBNRPVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 5-chloro-1H-1,2,3-triazole-4-carboxylate
• Synonyms: 5-Chloro-1H-[1,2,3]triazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 88474-33-3
• MDL Number: MFCD01678706
• PubChem SID: 160978151
• PubChem CID: 6403941

CALCULATED PROPERTIES

• Acid pKa: 4.322248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6646121
• LogD (pH = 7.4): -1.1925666
• Log P: 0.40493658
• Molar Refractivity: 34.5616 cm^3
• Polarizability: 12.904899 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false