5-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-1H-1,2,4-triazol-3-amine , CAS No.477851-41-5

CAS: 477851-41-5 Cat. No.: B1224082 Molecular Weight: 302.34 PubChem CID: 1487937

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NNC(=N4)N
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
• InChIKey: ZVUQLDQMPOWVHZ-UHFFFAOYSA-N
• INCHI: 1S/C14H18N6O2/c15-13-16-14(18-17-13)20-5-3-19(4-6-20)8-10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2,(H3,15,16,17,18)
• Isomeric SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NNC(=N4)N
• PubChem CID: 1487937
• Molecular Weight: 302.34

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: N-arylpiperazines
• Alternative Parents: Benzodioxoles Dialkylarylamines N-alkylpiperazines Aralkylamines Benzenoids Triazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzodioxole - Dialkylarylamine - N-alkylpiperazine - Aralkylamine - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Azacycle - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 302.330 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 302.149 Da
• Monoisotopic Mass: 302.149 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 378.000
• 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