Vorozole , CAS No.118949-22-7

CAS: 118949-22-7 Cat. No.: V667922 分子式: C₁₆H₁₃ClN₆ 分子量: 324.77

Synonyms

Vorozole | R-76713 | (+)-Vorozole | R 83842;Rivizor | 7331QX0ML8 | 6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole | 1H-Benzotriazole, 6-((4-chlorophenyl)-1H-1,2,4-triazol-1-ylmethyl)-1-methyl- | 6-((4-Chlorophenyl)-(1H-1,2,4-triazol

Storage

Room temperature

Specifications

同義語

Vorozole | R-76713 | (+)-Vorozole | R 83842;Rivizor | 7331QX0ML8 | 6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole | 1H-Benzotriazole, 6-((4-chlorophenyl)-1H-1,2,4-triazol-1-ylmethyl)-1-methyl- | 6-((4-Chlorophenyl)-(1H-1,2,4-triazol

保管条件

Room temperature

製品の性質

• ALogP: 3.1

名前と識別子

• カノニカル・スマイル: CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1
• IUPAC Name: 6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
• InChIKey: XLMPPFTZALNBFS-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
• 異性体SMILES: CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1
• 分子量: 324.77
• Reaxy-Rn: 3564942
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3564942&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - 1,2,3-triazole - Triazole - Azacycle - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 324.770 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 324.089 Da
• Monoisotopic Mass: 324.089 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 402.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 118949-22-7, the molecular formula is C16H13ClN6, and the molecular weight is 324.77 g/mol. InChIKey XLMPPFTZALNBFS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.