4-(naphthalen-1-yl)-3,5-diphenyl-4H-1,2,4-triazole

• ChemBase ID: 142463
• Molecular Formular: C24H17N3
• Molecular Mass: 347.41188
• Monoisotopic Mass: 347.14224756
• SMILES: c1ccc(cc1)c1nnc(n1c1cccc2c1cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(n1c1cccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H17N3/c1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22/h1-17H
• InChIKey: AOQKGYRILLEVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yl)-3,5-diphenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(naphthalen-1-yl)-3,5-diphenyl-1,2,4-triazole
• Synonyms: TAZ; 3,5-Diphenyl-4-(1-naphthyl)-1H-1,2,4-triazole; 3,5-二苯基-4-(1-萘基)-1H-1,2,4-三唑

Database IDs

• CAS Number: 16152-10-6
• MDL Number: MFCD09832971
• PubChem SID: 162236692
• PubChem CID: 12778948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3349004
• LogD (pH = 7.4): 5.3349986
• Log P: 5.335
• Molar Refractivity: 140.876 cm^3
• Polarizability: 44.8893 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242-246 °C
• Absorption Wavelength: λmax 264 nm
• Fluorescence: λem 367 nm in dichloromethane-d2
• Orbital energy: HOMO 6.4 eV; LUMO 2.8 eV

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (HPLC)
• Empirical Formula (Hill Notation): C24H17N3

DETAILS

Sigma Aldrich - 703761

Application
Electron Transport Layer (ETL) material
Packaging
1 g in glass bottle