6-[(4-Chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
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Basic information
- CAS
118949-22-7- Standard SMILES
Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21- InChIKey
XLMPPFTZALNBFS-UHFFFAOYSA-N- Molecular formula
- C16H13ClN6
- Average molar mass
- 324.77 g/mol
- Monoisotopic mass
- 324.0890221
Overview
See also: (+)-Vorozole (annotation moved to).
Names & identifiers
- Preferred name
- 6-[(4-Chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
- IUPAC
- 6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
- English name
- vorozole
- Molecular formula
- C16H13ClN6
- Molecular weight
- 324.77
Names & synonyms
118949-22-76-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazoleR 83842;RivizorCHEMBL1007496-((4-chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl)-1-methyl-1H-benzo[d][1,2,3]triazole(N-methyl-(11C))vorozoleUNII-7331QX0ML8CCRIS 8867(Rac)-Vorozolerac-VOROZOLE(+/-)-vorozoleR 76713
Show more names
R-767131-Methyl-6-[α-(1H-1,2,4-triazol-1-yl)-4-chlorobenzyl]-1H-benzotriazole1H-Benzotriazole, 6-((4-chlorophenyl)-1H-1,2,4-triazol-1-ylmethyl)-1-methyl-
R 83839SCHEMBL1552681SCHEMBL29606650VOROZOLE, (+/-)-DTXSID30869783XLMPPFTZALNBFS-UHFFFAOYSA-NBDBM50014315HY-19599A
Database identifiers
- CAS
118949-22-7- PubChem CID
- 60796
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 402
Physicochemical properties
- Melting point
- 178.9 ° · 178.9°
- FDA UNII
- 7331 QX0ML8 · 7331QX0ML8
Chemistry & industry
Applications
Uses(Rac)-Vorozole ((Rac)-R83842) is a racemate of Vorozole. Vorozole (HY-19599) is a potent and selective, orally active non-steroidal aromatase inhibitor[1].
Related reactions
6 records
Compound notes
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