2-(3-ethyl-1H-1,2,4-triazol-5-yl)aniline

• ChemBase ID: 243049
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(nc(n[nH]1)CC)c1c(N)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)c1ccccc1N
• InChI: InChI=1S/C10H12N4/c1-2-9-12-10(14-13-9)7-5-3-4-6-8(7)11/h3-6H,2,11H2,1H3,(H,12,13,14)
• InChIKey: WWNOHLDYIKDFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-1H-1,2,4-triazol-5-yl)aniline
• IUPAC Traditional name: 2-(5-ethyl-2H-1,2,4-triazol-3-yl)aniline
• Synonyms: 2-(3-ethyl-1H-1,2,4-triazol-5-yl)aniline

Database IDs

• MDL Number: MFCD13704511
• PubChem SID: 164298959
• PubChem CID: 40067094

CALCULATED PROPERTIES

• Acid pKa: 11.31786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0672379
• LogD (pH = 7.4): 2.0690937
• Log P: 2.069169
• Molar Refractivity: 67.9728 cm^3
• Polarizability: 21.264658 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%