dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 307622
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1c(n(nc1C)C)N
• Canonical SMILES: Cc1nn(c(n1)N)C
• InChI: InChI=1S/C4H8N4/c1-3-6-4(5)8(2)7-3/h1-2H3,(H2,5,6,7)
• InChIKey: LSSJKEGYOGBWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: dimethyl-1,2,4-triazol-3-amine
• Synonyms: 1,3-dimethyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 51108-32-8
• MDL Number: MFCD02728833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04525406
• LogD (pH = 7.4): 0.09163605
• Log P: 0.09226137
• Molar Refractivity: 42.9336 cm^3
• Polarizability: 10.952026 Å^3
• Polar Surface Area: 56.73 Å^2