1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole

C9H4BrClF3N3 — CID 118106704

IUPAC1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole
SMILESFC(F)(F)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C9H4BrClF3N3/c10-6-3-5(11)1-2-7(6)17-4-8(15-16-17)9(12,13)14/h1-4H
InChIKeyUPYMLXKJNVYVFS-UHFFFAOYSA-N
MW326.50 g/mol
LogP3.70
Rot. Bonds1

About 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole

1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole (PubChem CID 118106704) has the molecular formula C9H4BrClF3N3 and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole
PubChem CID118106704
Molecular FormulaC9H4BrClF3N3
Molecular Weight326.50 g/mol
Exact Mass324.92
IUPAC Name1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole
SMILESFC(F)(F)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C9H4BrClF3N3/c10-6-3-5(11)1-2-7(6)17-4-8(15-16-17)9(12,13)14/h1-4H
InChIKeyUPYMLXKJNVYVFS-UHFFFAOYSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole (CID 118106704) is 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole is FC(F)(F)c1cn(-c2ccc(Cl)cc2Br)nn1.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole?
The InChIKey is UPYMLXKJNVYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF3N3/c10-6-3-5(11)1-2-7(6)17-4-8(15-16-17)9(12,13)14/h1-4H.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole?
1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole has a molecular weight of 326.50 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole is sourced from PubChem (CID 118106704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).