2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

C20H16FN3OS — CID 21000082

IUPAC2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1cc2nnc(SCC(=O)c3ccc(F)cc3)n2c2c(C)cccc12
InChIInChI=1S/C20H16FN3OS/c1-12-4-3-5-16-13(2)10-18-22-23-20(24(18)19(12)16)26-11-17(25)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3
InChIKeyLBLFPENJJKAQIL-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.61
Rot. Bonds4

About 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 21000082) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID21000082
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1cc2nnc(SCC(=O)c3ccc(F)cc3)n2c2c(C)cccc12
InChIInChI=1S/C20H16FN3OS/c1-12-4-3-5-16-13(2)10-18-22-23-20(24(18)19(12)16)26-11-17(25)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3
InChIKeyLBLFPENJJKAQIL-UHFFFAOYSA-N
XLogP4.61
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 9125401
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 16876564
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 16876585
3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
CID 46304029
N-[(4-fluorophenyl)methyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 17447207
5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 21000063
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 16876580
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16876739
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1135572
N-[4-(dimethylsulfamoyl)phenyl]-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 23610085
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 39758324
2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 16876596

Frequently Asked Questions

What is the IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (CID 21000082) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is Cc1cc2nnc(SCC(=O)c3ccc(F)cc3)n2c2c(C)cccc12.
What is the InChIKey of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is LBLFPENJJKAQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-12-4-3-5-16-13(2)10-18-22-23-20(24(18)19(12)16)26-11-17(25)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 21000082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).