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

C24H21ClN4S — CID 155522590

IUPAC5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESCCc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C24H21ClN4S/c1-2-16-5-7-17(8-6-16)14-29-15-22(27-28-29)19-9-11-20-18(24(19)25)10-12-21(26-20)23-4-3-13-30-23/h3-8,10,12-13,15H,2,9,11,14H2,1H3
InChIKeyGKYLWCZVXDJSGD-UHFFFAOYSA-N
MW432.98 g/mol
LogP6.07
Rot. Bonds5

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

5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155522590) has the molecular formula C24H21ClN4S and a molecular weight of 432.98 g/mol. Its IUPAC name is 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155522590
Molecular FormulaC24H21ClN4S
Molecular Weight432.98 g/mol
Exact Mass432.12
IUPAC Name5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESCCc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C24H21ClN4S/c1-2-16-5-7-17(8-6-16)14-29-15-22(27-28-29)19-9-11-20-18(24(19)25)10-12-21(26-20)23-4-3-13-30-23/h3-8,10,12-13,15H,2,9,11,14H2,1H3
InChIKeyGKYLWCZVXDJSGD-UHFFFAOYSA-N
XLogP6.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 56.07
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-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155522590) is 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is CCc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1.
What is the InChIKey of 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is GKYLWCZVXDJSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4S/c1-2-16-5-7-17(8-6-16)14-29-15-22(27-28-29)19-9-11-20-18(24(19)25)10-12-21(26-20)23-4-3-13-30-23/h3-8,10,12-13,15H,2,9,11,14H2,1H3.
What are the key properties of 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 432.98 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155522590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).