1,1'-Carbonyl-di-(1,2,4-triazole) (CDT) - ≥96% , CAS No.41864-22-6

CAS: 41864-22-6 Cat. No.: C113337 Molecular Weight: 164.12 Beilstein Registry Number: 10250 EC Number: 634-845-7

GRADE & PURITY ≥96%

Synonyms

1,1'-Carbonylbis(1,2,4-triazole) | MFCD00043399 | J-503727 | EN300-7399983 | SY051255 | 1,1'-Carbonyl-di-(1,2,4-triazole) | 1,1'-CARBONYL-DI(1,2,4-TRIAZOLE) | 1,1'-Carbonyldi(1,2,4-triazole) | 1,1-Carbonyl-di(1,2,4-triazole) | Di(1H-1,2,4-triazol-1-yl)met

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 1'-Carbonylbis(1, 2, 4-triazole) | MFCD00043399 | J-503727 | EN300-7399983 | SY051255 | 1, 1'-Carbonyl-di-(1, 2, 4-triazole) | 1, 1'-CARBONYL-DI(1, 2, 4-TRIAZOLE) | 1, 1'-Carbonyldi(1, 2, 4-triazole) | 1, 1-Carbonyl-di(1, 2, 4-triazole) | Di(1H-1, 2, 4-triazol-1-yl)met

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=NN(C=N1)C(=O)N2C=NC=N2
• IUPAC Name: bis(1,2,4-triazol-1-yl)methanone
• InChIKey: YHNUDLCUIKMNSN-UHFFFAOYSA-N
• INCHI: 1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
• Isomeric SMILES: C1=NN(C=N1)C(=O)N2C=NC=N2
• WGK Germany: 3
• Molecular Weight: 164.12
• Beilstein: 10250
• Reaxy-Rn: 10250
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10250&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive; Heat sensitive
• Melt Point(°C): 145-150°C
• Molecular Weight: 164.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.045 Da
• Monoisotopic Mass: 164.045 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1