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

• ChemBase ID: 306905
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1n(ncc1N)C
• Canonical SMILES: Cn1nc(cn1)N
• InChI: InChI=1S/C3H6N4/c1-7-5-2-3(4)6-7/h2H,1H3,(H2,4,6)
• InChIKey: LJTBHMBVLJIZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-63-5
• MDL Number: MFCD09971162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5090793
• LogD (pH = 7.4): -0.5090629
• Log P: -0.50906265
• Molar Refractivity: 38.9039 cm^3
• Polarizability: 9.194986 Å^3
• Polar Surface Area: 56.73 Å^2