5-(2-Furyl)-4h-1,2,4-triazol-3-amine - ≥95% , CAS No.3663-61-4

CAS: 3663-61-4 Cat. No.: F184052 Molecular Weight: 150.1 EC Number: 816-780-8

GRADE & PURITY ≥95%

Synonyms

Z235362885 | BBL010887 | 3-(2-furyl)-1H-1,2,4-triazol-5-amine | 5-(furan-2-yl)-4H-1,2,4-triazol-3-amine | SCHEMBL8731561 | 5-(2-furyl)-4H-1,2,4-triazol-3-amine | STK858343 | FT-0684097 | 3-(furan-2-yl)-1H-1,2,4-triazol-5-amine | CCG-357271 | SB61275 | SR-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z235362885 | BBL010887 | 3-(2-furyl)-1H-1, 2, 4-triazol-5-amine | 5-(furan-2-yl)-4H-1, 2, 4-triazol-3-amine | SCHEMBL8731561 | 5-(2-furyl)-4H-1, 2, 4-triazol-3-amine | STK858343 | FT-0684097 | 3-(furan-2-yl)-1H-1, 2, 4-triazol-5-amine | CCG-357271 | SB61275 | SR-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)C2=NC(=NN2)N
• IUPAC Name: 5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
• InChIKey: PXCDIRKSCUAMKA-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4O/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)
• Isomeric SMILES: C1=COC(=C1)C2=NC(=NN2)N
• Molecular Weight: 150.1
• Reaxy-Rn: 8053495
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8053495&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 Furans Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Furan - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 150.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 150.054 Da
• Monoisotopic Mass: 150.054 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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