(1,2,4-15N3)-1H-1,2,4-triazole

• ChemBase ID: 136115
• Molecular Formular: C2H3N3
• Molecular Mass: 72.04554669
• Monoisotopic Mass: 72.02380179
• SMILES: c1[15nH][15n]c[15n]1
• Canonical SMILES: c1[15n]c[15n][15nH]1
• InChI: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/i3+1,4+1,5+1
• InChIKey: NSPMIYGKQJPBQR-FRSWOAELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,4-^1^5N₃)-1H-1,2,4-triazole
• IUPAC Traditional name: (1,2,4-^1^5N₃)-1H-1,2,4-triazole
• Synonyms: 1,2,4-Triazole-15N3; 1,2,4-三唑-15N3

Database IDs

• CAS Number: 1173023-70-5
• MDL Number: MFCD08702927
• PubChem SID: 162230386
• PubChem CID: 71309603

CALCULATED PROPERTIES

• Acid pKa: 8.998789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4096006
• LogD (pH = 7.4): -0.41967624
• Log P: -0.40908983
• Molar Refractivity: 18.9195 cm^3
• Polarizability: 6.2979975 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C(lit.)
• Boiling Point: 260 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22-36
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H361
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 71.99 by atom % calculation
• Empirical Formula (Hill Notation): C2H315N3

DETAILS

Sigma Aldrich - 642126

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.