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

C23H16ClF3N4S — CID 155511289

IUPAC5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline
SMILESFC(F)(F)c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C23H16ClF3N4S/c24-22-16-8-10-19(21-2-1-11-32-21)28-18(16)9-7-17(22)20-13-31(30-29-20)12-14-3-5-15(6-4-14)23(25,26)27/h1-6,8,10-11,13H,7,9,12H2
InChIKeyYQMKMUWCXJLQJD-UHFFFAOYSA-N
MW472.92 g/mol
LogP6.52
Rot. Bonds4

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

5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline (PubChem CID 155511289) has the molecular formula C23H16ClF3N4S and a molecular weight of 472.92 g/mol. Its IUPAC name is 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline
PubChem CID155511289
Molecular FormulaC23H16ClF3N4S
Molecular Weight472.92 g/mol
Exact Mass472.07
IUPAC Name5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline
SMILESFC(F)(F)c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C23H16ClF3N4S/c24-22-16-8-10-19(21-2-1-11-32-21)28-18(16)9-7-17(22)20-13-31(30-29-20)12-14-3-5-15(6-4-14)23(25,26)27/h1-6,8,10-11,13H,7,9,12H2
InChIKeyYQMKMUWCXJLQJD-UHFFFAOYSA-N
XLogP6.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline (CID 155511289) is 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline is FC(F)(F)c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1.
What is the InChIKey of 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline?
The InChIKey is YQMKMUWCXJLQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4S/c24-22-16-8-10-19(21-2-1-11-32-21)28-18(16)9-7-17(22)20-13-31(30-29-20)12-14-3-5-15(6-4-14)23(25,26)27/h1-6,8,10-11,13H,7,9,12H2.
What are the key properties of 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline?
5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline has a molecular weight of 472.92 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline is sourced from PubChem (CID 155511289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).