1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

C16H12BrN3 — CID 853145

IUPAC1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESBrc1ccc(-c2nnc3n2-c2ccccc2CC3)cc1
InChIInChI=1S/C16H12BrN3/c17-13-8-5-12(6-9-13)16-19-18-15-10-7-11-3-1-2-4-14(11)20(15)16/h1-6,8-9H,7,10H2
InChIKeyLHXFIQHRMLNJCH-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.80
Rot. Bonds1

About 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 853145) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID853145
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESBrc1ccc(-c2nnc3n2-c2ccccc2CC3)cc1
InChIInChI=1S/C16H12BrN3/c17-13-8-5-12(6-9-13)16-19-18-15-10-7-11-3-1-2-4-14(11)20(15)16/h1-6,8-9H,7,10H2
InChIKeyLHXFIQHRMLNJCH-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (CID 853145) is 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is Brc1ccc(-c2nnc3n2-c2ccccc2CC3)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is LHXFIQHRMLNJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c17-13-8-5-12(6-9-13)16-19-18-15-10-7-11-3-1-2-4-14(11)20(15)16/h1-6,8-9H,7,10H2.
What are the key properties of 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 326.20 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 853145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).