3-(chloromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one - ≥97% , CAS No.1338226-21-3

CAS: 1338226-21-3 Cat. No.: C173413 Molecular Weight: 147.56 EC Number: 800-354-3

GRADE & PURITY ≥97%

Synonyms

1338226-21-3 | 5-(Chloromethyl)-2,4-dihydro-4-methyl | DTXSID801185091 | 3-(chloromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one | AKOS024463581 | 5-(chloromethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one | 3-(chloromethyl)-4-methyl-1H-1,2,4-triaz

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1338226-21-3 | 5-(Chloromethyl)-2, 4-dihydro-4-methyl | DTXSID801185091 | 3-(chloromethyl)-4-methyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-one | AKOS024463581 | 5-(chloromethyl)-4-methyl-2, 4-dihydro-3H-1, 2, 4-triazol-3-one | 3-(chloromethyl)-4-methyl-1H-1, 2, 4-triaz

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 488201924
• Canonical Smiles: CN1C(=NNC1=O)CCl
• IUPAC Name: 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one
• InChIKey: FFJXSRWDORQRPQ-UHFFFAOYSA-N
• INCHI: 1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
• Isomeric SMILES: CN1C(=NNC1=O)CCl
• Molecular Weight: 147.56
• Reaxy-Rn: 21889077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21889077&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 Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• 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 - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

• Molecular Weight: 147.560 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.02 Da
• Monoisotopic Mass: 147.02 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 9
• 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