1-methyl-1H-1,2,3-triazol-4-amine

• ChemBase ID: 307271
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1nn(cc1N)C
• Canonical SMILES: Cn1nnc(c1)N
• InChI: InChI=1S/C3H6N4/c1-7-2-3(4)5-6-7/h2H,4H2,1H3
• InChIKey: SHCBWIXMCAIFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-triazol-4-amine
• IUPAC Traditional name: 1-methyl-1,2,3-triazol-4-amine
• Synonyms: 1-methyl-1H-1,2,3-triazol-4-amine

Database IDs

• CAS Number: 67545-00-0
• MDL Number: MFCD09055315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21423875
• LogD (pH = 7.4): -0.21423839
• Log P: -0.21423839
• Molar Refractivity: 38.3323 cm^3
• Polarizability: 9.216903 Å^3
• Polar Surface Area: 56.73 Å^2