[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate

C17H12BrClFN3O2 — CID 78903841

IUPAC[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C17H12BrClFN3O2/c18-12-3-6-15(20)14(7-12)17(24)25-16(8-23-10-21-9-22-23)11-1-4-13(19)5-2-11/h1-7,9-10,16H,8H2
InChIKeyPJYYWSDRKSJOOT-UHFFFAOYSA-N
MW424.66 g/mol
LogP4.43
Rot. Bonds5

About [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate (PubChem CID 78903841) has the molecular formula C17H12BrClFN3O2 and a molecular weight of 424.66 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
PubChem CID78903841
Molecular FormulaC17H12BrClFN3O2
Molecular Weight424.66 g/mol
Exact Mass422.98
IUPAC Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C17H12BrClFN3O2/c18-12-3-6-15(20)14(7-12)17(24)25-16(8-23-10-21-9-22-23)11-1-4-13(19)5-2-11/h1-7,9-10,16H,8H2
InChIKeyPJYYWSDRKSJOOT-UHFFFAOYSA-N
XLogP4.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
CID 71988177
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55855976
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 78903839
2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine
CID 57254074
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 91781642
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-(3-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 141464686
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 115051728
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
CID 27138525
[1-(2,4-dibromophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate (CID 78903841) is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate is O=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cc(Br)ccc1F.
What is the InChIKey of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is PJYYWSDRKSJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O2/c18-12-3-6-15(20)14(7-12)17(24)25-16(8-23-10-21-9-22-23)11-1-4-13(19)5-2-11/h1-7,9-10,16H,8H2.
What are the key properties of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate?
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 424.66 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 78903841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).