6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline

C22H17ClN4S — CID 155565038

IUPAC6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESClC1=C(c2cn(Cc3ccccc3)nn2)CCc2nc(-c3cccs3)ccc21
InChIInChI=1S/C22H17ClN4S/c23-22-16-9-11-19(21-7-4-12-28-21)24-18(16)10-8-17(22)20-14-27(26-25-20)13-15-5-2-1-3-6-15/h1-7,9,11-12,14H,8,10,13H2
InChIKeyCTBGHWROCJPDCD-UHFFFAOYSA-N
MW404.93 g/mol
LogP5.50
Rot. Bonds4

About 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline

6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155565038) has the molecular formula C22H17ClN4S and a molecular weight of 404.93 g/mol. Its IUPAC name is 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155565038
Molecular FormulaC22H17ClN4S
Molecular Weight404.93 g/mol
Exact Mass404.09
IUPAC Name6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESClC1=C(c2cn(Cc3ccccc3)nn2)CCc2nc(-c3cccs3)ccc21
InChIInChI=1S/C22H17ClN4S/c23-22-16-9-11-19(21-7-4-12-28-21)24-18(16)10-8-17(22)20-14-27(26-25-20)13-15-5-2-1-3-6-15/h1-7,9,11-12,14H,8,10,13H2
InChIKeyCTBGHWROCJPDCD-UHFFFAOYSA-N
XLogP5.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.93
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155565038) is 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline is ClC1=C(c2cn(Cc3ccccc3)nn2)CCc2nc(-c3cccs3)ccc21.
What is the InChIKey of 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is CTBGHWROCJPDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4S/c23-22-16-9-11-19(21-7-4-12-28-21)24-18(16)10-8-17(22)20-14-27(26-25-20)13-15-5-2-1-3-6-15/h1-7,9,11-12,14H,8,10,13H2.
What are the key properties of 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline?
6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 404.93 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155565038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).