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

• ChemBase ID: 268286
• Molecular Formular: C7H10N6
• Molecular Mass: 178.1945
• Monoisotopic Mass: 178.09669435
• SMILES: c1(c(c(nn1C)C)N)n1ncnc1
• Canonical SMILES: Cn1nc(c(c1n1cncn1)N)C
• InChI: InChI=1S/C7H10N6/c1-5-6(8)7(12(2)11-5)13-4-9-3-10-13/h3-4H,8H2,1-2H3
• InChIKey: QRRPEWSRUJGFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12136910
• PubChem SID: 164324196
• PubChem CID: 43554351

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8095224
• LogD (pH = 7.4): -0.807881
• Log P: -0.80786
• Molar Refractivity: 61.0424 cm^3
• Polarizability: 17.35782 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -1.276

Product Information

• Purity: 95%