1-(trimethylsilyl)-1H-1,2,4-triazole

• ChemBase ID: 295670
• Molecular Formular: C5H11N3Si
• Molecular Mass: 141.24644
• Monoisotopic Mass: 141.0722239
• SMILES: C[Si](C)(C)n1cncn1
• Canonical SMILES: C[Si](n1ncnc1)(C)C
• InChI: InChI=1S/C5H11N3Si/c1-9(2,3)8-5-6-4-7-8/h4-5H,1-3H3
• InChIKey: WPSPBNRWECRRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trimethylsilyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(trimethylsilyl)-1,2,4-triazole
• Synonyms: 1-Trimethylsilyl-1,2,4-triazole; 1-三甲基甲硅烷基-1,2,4-三唑

Database IDs

• CAS Number: 18293-54-4
• EC Number: 242-170-0
• MDL Number: MFCD00046070
• PubChem SID: 180681201
• PubChem CID: 87558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7369959
• LogD (pH = 7.4): 0.7375924
• Log P: 0.7376
• Molar Refractivity: 45.7791 cm^3
• Polarizability: 14.724802 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75°C/12mm
• Flash Point: -5°C(23°F)
• Density: 0.98
• Refractive Index: 1.4610

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%