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

• ChemBase ID: 61893
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1n(cc(n1)CC)c1ccccc1
• Canonical SMILES: CCc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-2-9-8-13(12-11-9)10-6-4-3-5-7-10/h3-8H,2H2,1H3
• InChIKey: JIHFLRWZBPPLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20921600
• PubChem SID: 162027632
• PubChem CID: 53244246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5100915
• LogD (pH = 7.4): 2.5100944
• Log P: 2.5100944
• Molar Refractivity: 51.9951 cm^3
• Polarizability: 20.146805 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Low mpt solid °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%