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

C23H14BrClFN5 — CID 146662276

IUPAC3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline
SMILESFc1ccc(Cl)cc1-c1nnn(Cc2cccnc2)c1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C23H14BrClFN5/c24-17-9-16-8-15(3-6-21(16)28-12-17)23-22(19-10-18(25)4-5-20(19)26)29-30-31(23)13-14-2-1-7-27-11-14/h1-12H,13H2
InChIKeyUJICHHYBPWMOFL-UHFFFAOYSA-N
MW494.76 g/mol
LogP6.16
Rot. Bonds4

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

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline (PubChem CID 146662276) has the molecular formula C23H14BrClFN5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline.

Molecular Properties

Compound Name3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline
PubChem CID146662276
Molecular FormulaC23H14BrClFN5
Molecular Weight494.76 g/mol
Exact Mass493.01
IUPAC Name3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline
SMILESFc1ccc(Cl)cc1-c1nnn(Cc2cccnc2)c1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C23H14BrClFN5/c24-17-9-16-8-15(3-6-21(16)28-12-17)23-22(19-10-18(25)4-5-20(19)26)29-30-31(23)13-14-2-1-7-27-11-14/h1-12H,13H2
InChIKeyUJICHHYBPWMOFL-UHFFFAOYSA-N
XLogP6.16
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline?
The IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline (CID 146662276) is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline.
What is the SMILES notation for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline?
The canonical SMILES for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline is Fc1ccc(Cl)cc1-c1nnn(Cc2cccnc2)c1-c1ccc2ncc(Br)cc2c1.
What is the InChIKey of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline?
The InChIKey is UJICHHYBPWMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClFN5/c24-17-9-16-8-15(3-6-21(16)28-12-17)23-22(19-10-18(25)4-5-20(19)26)29-30-31(23)13-14-2-1-7-27-11-14/h1-12H,13H2.
What are the key properties of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline?
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline has a molecular weight of 494.76 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline is sourced from PubChem (CID 146662276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).