9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline

C23H20BrFN4S — CID 46089688

IUPAC9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline
SMILESCCn1c(SCc2cc(F)ccc2Br)nnc1-c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C23H20BrFN4S/c1-2-29-22(27-28-23(29)30-13-14-12-15(25)10-11-18(14)24)21-16-6-3-4-8-19(16)26-20-9-5-7-17(20)21/h3-4,6,8,10-12H,2,5,7,9,13H2,1H3
InChIKeyLBZBIXABCUJGBJ-UHFFFAOYSA-N
MW483.41 g/mol
LogP6.20
Rot. Bonds5

About 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline

9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline (PubChem CID 46089688) has the molecular formula C23H20BrFN4S and a molecular weight of 483.41 g/mol. Its IUPAC name is 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline.

Molecular Properties

Compound Name9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline
PubChem CID46089688
Molecular FormulaC23H20BrFN4S
Molecular Weight483.41 g/mol
Exact Mass482.06
IUPAC Name9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline
SMILESCCn1c(SCc2cc(F)ccc2Br)nnc1-c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C23H20BrFN4S/c1-2-29-22(27-28-23(29)30-13-14-12-15(25)10-11-18(14)24)21-16-6-3-4-8-19(16)26-20-9-5-7-17(20)21/h3-4,6,8,10-12H,2,5,7,9,13H2,1H3
InChIKeyLBZBIXABCUJGBJ-UHFFFAOYSA-N
XLogP6.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline?
The IUPAC name of 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline (CID 46089688) is 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline.
What is the SMILES notation for 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline?
The canonical SMILES for 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline is CCn1c(SCc2cc(F)ccc2Br)nnc1-c1c2c(nc3ccccc13)CCC2.
What is the InChIKey of 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline?
The InChIKey is LBZBIXABCUJGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4S/c1-2-29-22(27-28-23(29)30-13-14-12-15(25)10-11-18(14)24)21-16-6-3-4-8-19(16)26-20-9-5-7-17(20)21/h3-4,6,8,10-12H,2,5,7,9,13H2,1H3.
What are the key properties of 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline?
9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline has a molecular weight of 483.41 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline is sourced from PubChem (CID 46089688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).