Vorozole , CAS No.118949-22-7

CAS: 118949-22-7 Cat. No.: V667922 Formule: C₁₆H₁₃ClN₆ Poids moléculaire: 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

Synonymes

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

Conditions de stockage de stockage

Room temperature

Propriétés du produit

• ALogP: 3.1

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1
• Poids moléculaire: 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
    • Classe Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

CYP19A1 Tclin Aromatase (2 Activities)

Discover Target: CYP19A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.