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

• ChemBase ID: 277021
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1c(n(nc1N)C)N
• Canonical SMILES: Nc1nc(n(n1)C)N
• InChI: InChI=1S/C3H7N5/c1-8-3(5)6-2(4)7-8/h1H3,(H4,4,5,6,7)
• InChIKey: REFNCKLJAUXDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25688-67-9
• MDL Number: MFCD14702893
• PubChem SID: 164332931
• PubChem CID: 421615

CALCULATED PROPERTIES

• Acid pKa: 15.741844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64062965
• LogD (pH = 7.4): -0.5810481
• Log P: -0.58022964
• Molar Refractivity: 42.9556 cm^3
• Polarizability: 10.368588 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.341

Product Information

• Purity: 95%