6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline

C22H16BrClN4S — CID 155519570

IUPAC6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESClC1=C(c2cn(Cc3ccc(Br)cc3)nn2)CCc2nc(-c3cccs3)ccc21
InChIInChI=1S/C22H16BrClN4S/c23-15-5-3-14(4-6-15)12-28-13-20(26-27-28)17-7-9-18-16(22(17)24)8-10-19(25-18)21-2-1-11-29-21/h1-6,8,10-11,13H,7,9,12H2
InChIKeyXFKADLFVZNMFCL-UHFFFAOYSA-N
MW483.82 g/mol
LogP6.27
Rot. Bonds4

About 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline

6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155519570) has the molecular formula C22H16BrClN4S and a molecular weight of 483.82 g/mol. Its IUPAC name is 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155519570
Molecular FormulaC22H16BrClN4S
Molecular Weight483.82 g/mol
Exact Mass482.00
IUPAC Name6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESClC1=C(c2cn(Cc3ccc(Br)cc3)nn2)CCc2nc(-c3cccs3)ccc21
InChIInChI=1S/C22H16BrClN4S/c23-15-5-3-14(4-6-15)12-28-13-20(26-27-28)17-7-9-18-16(22(17)24)8-10-19(25-18)21-2-1-11-29-21/h1-6,8,10-11,13H,7,9,12H2
InChIKeyXFKADLFVZNMFCL-UHFFFAOYSA-N
XLogP6.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.82
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155519570) is 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline is ClC1=C(c2cn(Cc3ccc(Br)cc3)nn2)CCc2nc(-c3cccs3)ccc21.
What is the InChIKey of 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is XFKADLFVZNMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4S/c23-15-5-3-14(4-6-15)12-28-13-20(26-27-28)17-7-9-18-16(22(17)24)8-10-19(25-18)21-2-1-11-29-21/h1-6,8,10-11,13H,7,9,12H2.
What are the key properties of 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 483.82 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155519570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).