4-ethyl-3,5-dimethyl-4H-1,2,4-triazole

• ChemBase ID: 804939
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1nc(n(c1C)CC)C
• Canonical SMILES: CCn1c(C)nnc1C
• InChI: InChI=1S/C6H11N3/c1-4-9-5(2)7-8-6(9)3/h4H2,1-3H3
• InChIKey: MHYAKTBWPJKDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3,5-dimethyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-ethyl-3,5-dimethyl-1,2,4-triazole
• Synonyms: 4-ETHYL-3,5-DIMETHYL-4H-1,2,4-TRIAZOLE

Database IDs

• CAS Number: 856862-35-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2831488
• LogD (pH = 7.4): -0.27911407
• Log P: -0.2790624
• Molar Refractivity: 37.7557 cm^3
• Polarizability: 13.397235 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%