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

• ChemBase ID: 238744
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1c(n(nc1)C)N
• Canonical SMILES: Cn1ncnc1N
• InChI: InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)
• InChIKey: XBTDXUGMCUNQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02694318
• PubChem SID: 164294654
• PubChem CID: 566597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48230162
• LogD (pH = 7.4): -0.43079007
• Log P: -0.4300897
• Molar Refractivity: 38.3092 cm^3
• Polarizability: 9.204627 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -1.036

Product Information

• Purity: 95%