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

• ChemBase ID: 152101
• Molecular Formular: C5H4N6O
• Molecular Mass: 164.12486
• Monoisotopic Mass: 164.04465878
• SMILES: c1ncn(n1)C(=O)n1cncn1
• Canonical SMILES: O=C(n1ncnc1)n1ncnc1
• InChI: InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
• InChIKey: YHNUDLCUIKMNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,4-triazole-1-carbonyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole
• Synonyms: CDT; 1,1′-Carbonyl-di-(1,2,4-triazole); 1,1′-羰基二(1,2,4-三氮唑)

Database IDs

• CAS Number: 41864-22-6
• MDL Number: MFCD00043399
• Beilstein Number: 10250
• PubChem SID: 24853074; 162246246
• PubChem CID: 4393961

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4818187
• LogD (pH = 7.4): -1.4818187
• Log P: -1.4818187
• Molar Refractivity: 40.5904 cm^3
• Polarizability: 13.855925 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-150 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22-41-52/53
• Safety Statements: 22-26-36/37/39-61
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H361
• GHS Precautionary statements: P280-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C5H4N6O

DETAILS

Sigma Aldrich - 21861

Other Notes
Reagent for preparing the reactive acyl triazolides from carboxylic acids1; Reaction of unprotected glucose with acyl triazolide to the β-D-glucosyl ester2; Dehydrating agent which reacts with H2O2 giving singlet oxygen, used e.g. for epoxidations3
Packaging
5, 25 g in glass bottle