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

C22H16ClFN4S — CID 155513593

IUPAC5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESFc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C22H16ClFN4S/c23-22-15(12-28-13-20(26-27-28)14-3-6-16(24)7-4-14)5-9-18-17(22)8-10-19(25-18)21-2-1-11-29-21/h1-4,6-8,10-11,13H,5,9,12H2
InChIKeyKSEZKMYQBHASRC-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.80
Rot. Bonds4

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

5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155513593) has the molecular formula C22H16ClFN4S and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155513593
Molecular FormulaC22H16ClFN4S
Molecular Weight422.92 g/mol
Exact Mass422.08
IUPAC Name5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESFc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C22H16ClFN4S/c23-22-15(12-28-13-20(26-27-28)14-3-6-16(24)7-4-14)5-9-18-17(22)8-10-19(25-18)21-2-1-11-29-21/h1-4,6-8,10-11,13H,5,9,12H2
InChIKeyKSEZKMYQBHASRC-UHFFFAOYSA-N
XLogP5.80
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155513593) is 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline is Fc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1.
What is the InChIKey of 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is KSEZKMYQBHASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4S/c23-22-15(12-28-13-20(26-27-28)14-3-6-16(24)7-4-14)5-9-18-17(22)8-10-19(25-18)21-2-1-11-29-21/h1-4,6-8,10-11,13H,5,9,12H2.
What are the key properties of 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 422.92 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155513593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).