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

• ChemBase ID: 307093
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(nnc([nH]1)CC)c1cc(N)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)N
• InChI: InChI=1S/C10H12N4/c1-2-9-12-10(14-13-9)7-4-3-5-8(11)6-7/h3-6H,2,11H2,1H3,(H,12,13,14)
• InChIKey: MUFNAVRWOQKDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-65-2
• MDL Number: MFCD14611064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90732706
• LogD (pH = 7.4): 0.91331506
• Log P: 0.913769
• Molar Refractivity: 68.0986 cm^3
• Polarizability: 21.276463 Å^3
• Polar Surface Area: 67.59 Å^2