1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

C20H18FN3O2S — CID 4796871

IUPAC1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SCCOc4ccccc4F)n3c2c1
InChIInChI=1S/C20H18FN3O2S/c1-13-11-19-22-23-20(24(19)17-12-14(25-2)7-8-15(13)17)27-10-9-26-18-6-4-3-5-16(18)21/h3-8,11-12H,9-10H2,1-2H3
InChIKeyGLFMOJLMXYTCTM-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.51
Rot. Bonds6

About 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 4796871) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID4796871
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SCCOc4ccccc4F)n3c2c1
InChIInChI=1S/C20H18FN3O2S/c1-13-11-19-22-23-20(24(19)17-12-14(25-2)7-8-15(13)17)27-10-9-26-18-6-4-3-5-16(18)21/h3-8,11-12H,9-10H2,1-2H3
InChIKeyGLFMOJLMXYTCTM-UHFFFAOYSA-N
XLogP4.51
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline with MolForge

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172084
8-Methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 1276764
4-[(8-Fluoro-6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methoxy]-7-methoxyquinoline
CID 57691250
7-methoxy-4-methyl-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]quinoline
CID 723133
2-(8-Methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1172037
1-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-a]quinoline
CID 2056178
N-(2,5-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 16014907
(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
CID 164617227
Ethyl 2-({8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-C]quinazolin-5-YL}sulfanyl)acetate
CID 16020157
8-Methoxy-5-methyltetrazolo[1,5-a]quinoline
CID 2238833
N-(4-Methoxyphenyl)-2-({4-methyl-[1,2,4]triazolo[4,3-A]quinolin-1-YL}sulfanyl)acetamide
CID 1075002
N-(4-Ethoxyphenyl)-2-({5-methyl-[1,2,4]triazolo[4,3-A]quinolin-1-YL}sulfanyl)propanamide
CID 16015190

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (CID 4796871) is 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is COc1ccc2c(C)cc3nnc(SCCOc4ccccc4F)n3c2c1.
What is the InChIKey of 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is GLFMOJLMXYTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-13-11-19-22-23-20(24(19)17-12-14(25-2)7-8-15(13)17)27-10-9-26-18-6-4-3-5-16(18)21/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 383.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 4796871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).