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

C9H5BrClF2N3 — CID 125480883

IUPAC1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole
SMILESFC(F)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C9H5BrClF2N3/c10-6-3-5(11)1-2-8(6)16-4-7(9(12)13)14-15-16/h1-4,9H
InChIKeyIPVLHIMLMPFFDL-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.62
Rot. Bonds2

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

1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole (PubChem CID 125480883) has the molecular formula C9H5BrClF2N3 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole
PubChem CID125480883
Molecular FormulaC9H5BrClF2N3
Molecular Weight308.51 g/mol
Exact Mass306.93
IUPAC Name1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole
SMILESFC(F)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C9H5BrClF2N3/c10-6-3-5(11)1-2-8(6)16-4-7(9(12)13)14-15-16/h1-4,9H
InChIKeyIPVLHIMLMPFFDL-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.62
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-(difluoromethyl)triazole?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole (CID 125480883) is 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole is FC(F)c1cn(-c2ccc(Cl)cc2Br)nn1.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole?
The InChIKey is IPVLHIMLMPFFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF2N3/c10-6-3-5(11)1-2-8(6)16-4-7(9(12)13)14-15-16/h1-4,9H.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole?
1-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)triazole has a molecular weight of 308.51 g/mol, XLogP of 3.62, 2 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-(difluoromethyl)triazole is sourced from PubChem (CID 125480883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).