(5-Amino-1H-1,2,4-triazol-3-yl)(morpholino)methanone - ≥95% , CAS No.921225-11-8

CAS: 921225-11-8 Cat. No.: A1313188 Molecular Weight: 197.19

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=NC(=NN2)N
• IUPAC Name: (3-amino-1H-1,2,4-triazol-5-yl)-morpholin-4-ylmethanone
• InChIKey: GIJIMTXPJISLKV-UHFFFAOYSA-N
• INCHI: 1S/C7H11N5O2/c8-7-9-5(10-11-7)6(13)12-1-3-14-4-2-12/h1-4H2,(H3,8,9,10,11)
• Molecular Weight: 197.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: 2-heteroaryl carboxamides Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - 1,2,4-triazole - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 197.190 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 197.091 Da
• Monoisotopic Mass: 197.091 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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