5-[4-(4-Methoxyphenyl)-1-piperazinyl]-1H-1,2,4-triazol-3-amine , CAS No.339021-27-1

CAS: 339021-27-1 Cat. No.: M1277217 Molecular Weight: 274.33 PubChem CID: 1485886

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)C3=NNC(=N3)N
• IUPAC Name: 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
• InChIKey: PYDRKVSNVMGTTO-UHFFFAOYSA-N
• INCHI: 1S/C13H18N6O/c1-20-11-4-2-10(3-5-11)18-6-8-19(9-7-18)13-15-12(14)16-17-13/h2-5H,6-9H2,1H3,(H3,14,15,16,17)
• Isomeric SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C3=NNC(=N3)N
• PubChem CID: 1485886
• Molecular Weight: 274.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - 1,2,4-triazole - Heteroaromatic compound - Azole - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 274.320 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 274.154 Da
• Monoisotopic Mass: 274.154 Da
• Topological Polar Surface Area: 83.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 301.000
• 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