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

• ChemBase ID: 233844
• Molecular Formular: C7H11ClN6
• Molecular Mass: 214.65544
• Monoisotopic Mass: 214.07337206
• SMILES: c1(n2nc(cc2C)C)n(cnn1)N.Cl
• Canonical SMILES: Cc1nn(c(c1)C)c1nncn1N.Cl
• InChI: InChI=1S/C7H10N6.ClH/c1-5-3-6(2)13(11-5)7-10-9-4-12(7)8;/h3-4H,8H2,1-2H3;1H
• InChIKey: JJQXCFLKVKRGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01347509
• PubChem SID: 164289754
• PubChem CID: 2858181

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97104245
• LogD (pH = 7.4): -0.9702845
• Log P: -0.97027487
• Molar Refractivity: 52.7 cm^3
• Polarizability: 17.384327 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.23

Product Information

• Purity: 95%
• Salt Data: HCl