5-N-methyl-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 241770
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1c(n[nH]c1NC)N
• Canonical SMILES: CNc1nc(n[nH]1)N
• InChI: InChI=1S/C3H7N5/c1-5-3-6-2(4)7-8-3/h1H3,(H4,4,5,6,7,8)
• InChIKey: IDPVERHXDUGTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N-methyl-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 3-N-methyl-2H-1,2,4-triazole-3,5-diamine
• Synonyms: 5-N-methyl-1H-1,2,4-triazole-3,5-diamine

Database IDs

• MDL Number: MFCD09951368
• PubChem SID: 164297680
• PubChem CID: 13045210

CALCULATED PROPERTIES

• Acid pKa: 12.646842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.40990242
• LogD (pH = 7.4): -0.40230188
• Log P: -0.40220162
• Molar Refractivity: 33.233 cm^3
• Polarizability: 10.442222 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%