4-ethyl-3-methyl-4H-1,2,4-triazole

• ChemBase ID: 267707
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1(c(nnc1)C)CC
• Canonical SMILES: CCn1cnnc1C
• InChI: InChI=1S/C5H9N3/c1-3-8-4-6-7-5(8)2/h4H,3H2,1-2H3
• InChIKey: RHYMIFQNKOJHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-ethyl-3-methyl-1,2,4-triazole
• Synonyms: 4-ethyl-3-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD16622037
• PubChem SID: 164323617
• PubChem CID: 12278549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.40330642
• LogD (pH = 7.4): -0.402142
• Log P: -0.40212712
• Molar Refractivity: 33.315 cm^3
• Polarizability: 11.637866 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.283

Product Information

• Purity: 95%