5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole

C17H12BrClF3N3O — CID 44816586

IUPAC5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3Cl)c2CBr)cc1
InChIInChI=1S/C17H12BrClF3N3O/c1-26-12-5-2-10(3-6-12)16-15(9-18)25(24-23-16)14-7-4-11(8-13(14)19)17(20,21)22/h2-8H,9H2,1H3
InChIKeyZJAJVUZTXSCAEH-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.51
Rot. Bonds4

About 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole

5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole (PubChem CID 44816586) has the molecular formula C17H12BrClF3N3O and a molecular weight of 446.65 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole
PubChem CID44816586
Molecular FormulaC17H12BrClF3N3O
Molecular Weight446.65 g/mol
Exact Mass444.98
IUPAC Name5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3Cl)c2CBr)cc1
InChIInChI=1S/C17H12BrClF3N3O/c1-26-12-5-2-10(3-6-12)16-15(9-18)25(24-23-16)14-7-4-11(8-13(14)19)17(20,21)22/h2-8H,9H2,1H3
InChIKeyZJAJVUZTXSCAEH-UHFFFAOYSA-N
XLogP5.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
CID 25154238
4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
CID 44816755
4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol
CID 44816585
3-bromo-8-chloro-2-(4-methoxyphenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 3720934
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine
CID 25215908
1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
CID 102110780
3,6-bis(4-methoxyphenyl)-4,5-bis(trifluoromethyl)pyridazine
CID 15369983
2-(4-methoxyphenyl)-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 172913849
2-[2-chloro-4-(trifluoromethyl)phenyl]-N,N,5-trimethylpyrazol-3-amine
CID 21293131
2,5-bis(4-methoxyphenyl)-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazole
CID 53244019

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole?
The IUPAC name of 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole (CID 44816586) is 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole is COc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3Cl)c2CBr)cc1.
What is the InChIKey of 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole?
The InChIKey is ZJAJVUZTXSCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF3N3O/c1-26-12-5-2-10(3-6-12)16-15(9-18)25(24-23-16)14-7-4-11(8-13(14)19)17(20,21)22/h2-8H,9H2,1H3.
What are the key properties of 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole?
5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole has a molecular weight of 446.65 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 44816586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).