4-butyl-4H-1,2,4-triazole

• ChemBase ID: 798692
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1ncn(c1)CCCC
• Canonical SMILES: CCCCn1cnnc1
• InChI: InChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3
• InChIKey: ZOMKCDYJHAQMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-4H-1,2,4-triazole
• IUPAC Traditional name: triazbutil
• Synonyms: 4-butyl-4h-1,2,4-triazole

Database IDs

• CAS Number: 16227-10-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4416216
• LogD (pH = 7.4): 0.44189572
• Log P: 0.4418992
• Molar Refractivity: 37.9993 cm^3
• Polarizability: 13.54981 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%