3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline

C17H9BrClFN4 — CID 146661970

IUPAC3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline
SMILESFc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C17H9BrClFN4/c18-11-6-10-5-9(1-4-15(10)21-8-11)16-17(23-24-22-16)13-7-12(19)2-3-14(13)20/h1-8H,(H,22,23,24)
InChIKeyCIWIXWLAGKWDSW-UHFFFAOYSA-N
MW403.64 g/mol
LogP5.24
Rot. Bonds2

About 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline (PubChem CID 146661970) has the molecular formula C17H9BrClFN4 and a molecular weight of 403.64 g/mol. Its IUPAC name is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline.

Molecular Properties

Compound Name3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline
PubChem CID146661970
Molecular FormulaC17H9BrClFN4
Molecular Weight403.64 g/mol
Exact Mass401.97
IUPAC Name3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline
SMILESFc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C17H9BrClFN4/c18-11-6-10-5-9(1-4-15(10)21-8-11)16-17(23-24-22-16)13-7-12(19)2-3-14(13)20/h1-8H,(H,22,23,24)
InChIKeyCIWIXWLAGKWDSW-UHFFFAOYSA-N
XLogP5.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline?
The IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline (CID 146661970) is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline.
What is the SMILES notation for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline?
The canonical SMILES for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline is Fc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(Br)cc2c1.
What is the InChIKey of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline?
The InChIKey is CIWIXWLAGKWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClFN4/c18-11-6-10-5-9(1-4-15(10)21-8-11)16-17(23-24-22-16)13-7-12(19)2-3-14(13)20/h1-8H,(H,22,23,24).
What are the key properties of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline?
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline has a molecular weight of 403.64 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline is sourced from PubChem (CID 146661970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).