Nitron - ≥98%(T) , CAS No.2218-94-2

CAS: 2218-94-2 Cat. No.: N159537 Molecular Weight: 312.38

GRADE & PURITY ≥98%(T)

Synonyms

1,4-Diphenyl-3-phenylamino-1,2,4-triazolium hydroxide inner salt | N0211 | Nitron | Nitron, for spectrophotometric det. of nitrate and perchlorate, >=97.0% | (5Z)-2,4-diphenyl-5-(phenylimino)-4,5-dihydro-1,2,4-triazol-2-ium-1-ide | 1,4-diphenyl-3-(phenyla

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Diphenyl-3-phenylamino-1, 2, 4-triazolium hydroxide inner salt | N0211 | Nitron | Nitron, for spectrophotometric det. of nitrate and perchlorate, >=97.0% | (5Z)-2, 4-diphenyl-5-(phenylimino)-4, 5-dihydro-1, 2, 4-triazol-2-ium-1-ide | 1, 4-diphenyl-3-(phenyla

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488191239
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191239
• Canonical Smiles: C1=CC=C(C=C1)N=C2[N-][N+](=CN2C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: N,1,4-triphenyl-4-aza-1-azonia-2-azanidacyclopent-5-en-3-imine
• InChIKey: CWGBFIRHYJNILV-UHFFFAOYSA-N
• INCHI: 1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H
• Isomeric SMILES: C1=CC=C(C=C1)N=C2[N-][N+](=CN2C3=CC=CC=C3)C4=CC=CC=C4
• Molecular Weight: 312.38
• Reaxy-Rn: 817210
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=817210&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 185-190°C
• Molecular Weight: 312.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 312.137 Da
• Monoisotopic Mass: 312.137 Da
• Topological Polar Surface Area: 19.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 466.000
• 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