1-sodio-1H-1,2,4-triazole

• ChemBase ID: 149102
• Molecular Formular: C2H2N3Na
• Molecular Mass: 91.04715
• Monoisotopic Mass: 91.01464136
• SMILES: c1ncn(n1)[Na]
• Canonical SMILES: [Na]n1cncn1
• InChI: InChI=1S/C2H2N3.Na/c1-3-2-5-4-1;/h1-2H;/q-1;+1
• InChIKey: NVMNEWNGLGACBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sodio-1H-1,2,4-triazole
• IUPAC Traditional name: 1-sodio-1,2,4-triazole
• Synonyms: Sodium-1,2,4-triazolide; 1,2,4-Triazole sodium derivative; 三唑钠; 1,2,4-三氮唑 钠衍生物

Database IDs

• CAS Number: 41253-21-8
• EC Number: 255-280-9
• MDL Number: MFCD00044437
• Beilstein Number: 3570104
• PubChem SID: 24851840; 162243270
• PubChem CID: 4649906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1438115
• LogD (pH = 7.4): -2.1407394
• Log P: -2.1407
• Molar Refractivity: 28.4388 cm^3
• Polarizability: 7.9674907 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C2H2N3Na

DETAILS

Sigma Aldrich - 197645

Packaging
10, 50 g in glass bottle