1-methyl-1H-1,2,3-triazole

• ChemBase ID: 53298
• Molecular Formular: C3H5N3
• Molecular Mass: 83.0919
• Monoisotopic Mass: 83.04834718
• SMILES: n1(nncc1)C
• Canonical SMILES: Cn1ccnn1
• InChI: InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3
• InChIKey: JWAWEQBUZOGIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-triazole
• IUPAC Traditional name: 1-methyl-1,2,3-triazole
• Synonyms: 1-Methyl-1,2,3-triazole; 1-Methyl-1H-1,2,3-triazole

Database IDs

• CAS Number: 16681-65-5
• MDL Number: MFCD09743793
• PubChem SID: 162058061
• PubChem CID: 140119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.020222155
• LogD (pH = 7.4): 0.020229934
• Log P: 0.020230033
• Molar Refractivity: 33.3184 cm^3
• Polarizability: 8.048125 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%