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

• ChemBase ID: 294554
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: Nc1nn(C)cn1
• Canonical SMILES: Cn1cnc(n1)N
• InChI: InChI=1S/C3H6N4/c1-7-2-5-3(4)6-7/h2H,1H3,(H2,4,6)
• InChIKey: CNSCXLZIKKHZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49607-51-4
• MDL Number: MFCD02853162
• PubChem SID: 180680085
• PubChem CID: 566503

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.393488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4358126
• LogD (pH = 7.4): -0.43555698
• Log P: -0.4355537
• Molar Refractivity: 38.7819 cm^3
• Polarizability: 9.204008 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0

PROPERTIES

Product Information

• Purity: 95+%