1-ethenyl-1H-1,2,4-triazole

• ChemBase ID: 152576
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: C=Cn1cncn1
• Canonical SMILES: C=Cn1cncn1
• InChI: InChI=1S/C4H5N3/c1-2-7-4-5-3-6-7/h2-4H,1H2
• InChIKey: ITUNZCVRYICLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethenyl-1,2,4-triazole
• Synonyms: 1-Vinyl-1,2,4-triazole; 1-乙烯基-1,2,4-三唑

Database IDs

• CAS Number: 2764-83-2
• MDL Number: MFCD00674553
• Beilstein Number: 605827
• PubChem SID: 24890088; 162246721
• PubChem CID: 565261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.21914384
• LogD (pH = 7.4): 0.21925916
• Log P: 0.21926063
• Molar Refractivity: 37.8277 cm^3
• Polarizability: 9.774483 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.099 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.511

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C4H5N3

DETAILS

Sigma Aldrich - 95077

Packaging
5 mL in glass bottle