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

• ChemBase ID: 309314
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1(c(nnc1)C)N
• Canonical SMILES: Nn1cnnc1C
• InChI: InChI=1S/C3H6N4/c1-3-6-5-2-7(3)4/h2H,4H2,1H3
• InChIKey: ZIXVQYBDSTZZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26601-17-2
• MDL Number: MFCD14702894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.948484
• LogD (pH = 7.4): -1.9482136
• Log P: -1.9482101
• Molar Refractivity: 29.5645 cm^3
• Polarizability: 9.212104 Å^3
• Polar Surface Area: 56.73 Å^2