4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole

C11H10BrClFN3 — CID 121262934

IUPAC4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole
SMILESCC(C)c1c(-n2cc(Br)nn2)ccc(Cl)c1F
InChIInChI=1S/C11H10BrClFN3/c1-6(2)10-8(4-3-7(13)11(10)14)17-5-9(12)15-16-17/h3-6H,1-2H3
InChIKeyFJCYHQMLJNUHSJ-UHFFFAOYSA-N
MW318.58 g/mol
LogP3.95
Rot. Bonds2

About 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole

4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole (PubChem CID 121262934) has the molecular formula C11H10BrClFN3 and a molecular weight of 318.58 g/mol. Its IUPAC name is 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole
PubChem CID121262934
Molecular FormulaC11H10BrClFN3
Molecular Weight318.58 g/mol
Exact Mass316.97
IUPAC Name4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole
SMILESCC(C)c1c(-n2cc(Br)nn2)ccc(Cl)c1F
InChIInChI=1S/C11H10BrClFN3/c1-6(2)10-8(4-3-7(13)11(10)14)17-5-9(12)15-16-17/h3-6H,1-2H3
InChIKeyFJCYHQMLJNUHSJ-UHFFFAOYSA-N
XLogP3.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole?
The IUPAC name of 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole (CID 121262934) is 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole.
What is the SMILES notation for 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole?
The canonical SMILES for 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole is CC(C)c1c(-n2cc(Br)nn2)ccc(Cl)c1F.
What is the InChIKey of 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole?
The InChIKey is FJCYHQMLJNUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFN3/c1-6(2)10-8(4-3-7(13)11(10)14)17-5-9(12)15-16-17/h3-6H,1-2H3.
What are the key properties of 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole?
4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole has a molecular weight of 318.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole is sourced from PubChem (CID 121262934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).