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

• ChemBase ID: 18031
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1c(nn(c1C)C)N
• Canonical SMILES: Nc1nn(c(n1)C)C
• InChI: InChI=1S/C4H8N4/c1-3-6-4(5)7-8(3)2/h1-2H3,(H2,5,7)
• InChIKey: IUOZPYYXZYMRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: dimethyl-1,2,4-triazol-3-amine
• Synonyms: 1,5-dimethyl-1H-1,2,4-triazol-3-amine; 1,5-Dimethyl-1H-[1,2,4]triazol-3-ylamine

Database IDs

• CAS Number: 34776-19-7
• MDL Number: MFCD08059916
• PubChem SID: 160981338
• PubChem CID: 307976

CALCULATED PROPERTIES

• Acid pKa: 15.639573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31374592
• LogD (pH = 7.4): -0.31250483
• Log P: -0.31248897
• Molar Refractivity: 43.2226 cm^3
• Polarizability: 10.95154 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false