1-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 247487
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1cnn(c1)CC(C)C
• Canonical SMILES: CC(Cn1ncnc1)C
• InChI: InChI=1S/C6H11N3/c1-6(2)3-9-5-7-4-8-9/h4-6H,3H2,1-2H3
• InChIKey: UFFDTRJUOGRGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(2-methylpropyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD18889619
• PubChem SID: 164303397
• PubChem CID: 17862531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9586454
• LogD (pH = 7.4): 0.9588863
• Log P: 0.9588894
• Molar Refractivity: 47.8797 cm^3
• Polarizability: 13.541106 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%