3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methyl-4H-1,2,4-triazol-4-amine

• ChemBase ID: 113363
• Molecular Formular: C8H12N6
• Molecular Mass: 192.22108
• Monoisotopic Mass: 192.11234441
• SMILES: c1(n(c(nn1)C)N)n1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1nnc(n1N)C)C
• InChI: InChI=1S/C8H12N6/c1-5-4-6(2)14(12-5)8-11-10-7(3)13(8)9/h4H,9H2,1-3H3
• InChIKey: LZLGAADIAALCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methyl-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-amine
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-methyl-4H-1,2,4-triazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD00718927
• PubChem SID: 162097898
• PubChem CID: 535491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84829473
• LogD (pH = 7.4): -0.8472238
• Log P: -0.84721017
• Molar Refractivity: 57.1407 cm^3
• Polarizability: 19.13615 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.92159

Product Information

• Purity: 95+%
• Salt Data: HCl