N-methyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 811104
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: N(C)c1[nH]ncn1
• Canonical SMILES: CNc1ncn[nH]1
• InChI: InChI=1S/C3H6N4/c1-4-3-5-2-6-7-3/h2H,1H3,(H2,4,5,6,7)
• InChIKey: NOWPYQNOYJQXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: N-methyl-2H-1,2,4-triazol-3-amine
• Synonyms: 2H-[1,2,4]TRIAZOL-3-YL-METHYLAMINE

Database IDs

• CAS Number: 58502-29-7

CALCULATED PROPERTIES

• Acid pKa: 8.502258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2585923
• LogD (pH = 7.4): -0.28433126
• Log P: -0.2520617
• Molar Refractivity: 28.5866 cm^3
• Polarizability: 9.279183 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%