5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline

C22H15Cl3N4S — CID 155530020

IUPAC5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESClC1=C(c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CCc2nc(-c3cccs3)ccc21
InChIInChI=1S/C22H15Cl3N4S/c23-16-6-3-13(10-17(16)24)11-29-12-20(27-28-29)15-4-7-18-14(22(15)25)5-8-19(26-18)21-2-1-9-30-21/h1-3,5-6,8-10,12H,4,7,11H2
InChIKeyGUTFLSVHSYUYCY-UHFFFAOYSA-N
MW473.82 g/mol
LogP6.81
Rot. Bonds4

About 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline

5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155530020) has the molecular formula C22H15Cl3N4S and a molecular weight of 473.82 g/mol. Its IUPAC name is 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155530020
Molecular FormulaC22H15Cl3N4S
Molecular Weight473.82 g/mol
Exact Mass472.01
IUPAC Name5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESClC1=C(c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CCc2nc(-c3cccs3)ccc21
InChIInChI=1S/C22H15Cl3N4S/c23-16-6-3-13(10-17(16)24)11-29-12-20(27-28-29)15-4-7-18-14(22(15)25)5-8-19(26-18)21-2-1-9-30-21/h1-3,5-6,8-10,12H,4,7,11H2
InChIKeyGUTFLSVHSYUYCY-UHFFFAOYSA-N
XLogP6.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155530020) is 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is ClC1=C(c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CCc2nc(-c3cccs3)ccc21.
What is the InChIKey of 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is GUTFLSVHSYUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4S/c23-16-6-3-13(10-17(16)24)11-29-12-20(27-28-29)15-4-7-18-14(22(15)25)5-8-19(26-18)21-2-1-9-30-21/h1-3,5-6,8-10,12H,4,7,11H2.
What are the key properties of 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 473.82 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155530020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).