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

• ChemBase ID: 256249
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(n(cnn1)CC)c1cc(N)ccc1
• Canonical SMILES: CCn1cnnc1c1cccc(c1)N
• InChI: InChI=1S/C10H12N4/c1-2-14-7-12-13-10(14)8-4-3-5-9(11)6-8/h3-7H,2,11H2,1H3
• InChIKey: YDKMOMWUDFXPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686825
• PubChem SID: 164312159
• PubChem CID: 28819458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66545326
• LogD (pH = 7.4): 0.67058665
• Log P: 0.67065245
• Molar Refractivity: 68.6763 cm^3
• Polarizability: 21.2756 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.44

Product Information

• Purity: 95%