3,5-bis(propan-2-yl)-4H-1,2,4-triazole

• ChemBase ID: 256047
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: [nH]1c(nnc1C(C)C)C(C)C
• Canonical SMILES: CC(c1nnc([nH]1)C(C)C)C
• InChI: InChI=1S/C8H15N3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-6H,1-4H3,(H,9,10,11)
• InChIKey: GBXKHQMLNCTDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(propan-2-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3,5-diisopropyl-4H-1,2,4-triazole
• Synonyms: 3,5-bis(propan-2-yl)-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD14630924
• PubChem SID: 164311957
• PubChem CID: 12054710

CALCULATED PROPERTIES

• Acid pKa: 11.189684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.624835
• LogD (pH = 7.4): 1.6274018
• Log P: 1.6274978
• Molar Refractivity: 46.5132 cm^3
• Polarizability: 17.15301 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%