1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

C19H15ClFN3OS — CID 16509922

IUPAC1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SCc4ccc(F)cc4Cl)n3c2c1
InChIInChI=1S/C19H15ClFN3OS/c1-11-7-18-22-23-19(26-10-12-3-4-13(21)8-16(12)20)24(18)17-9-14(25-2)5-6-15(11)17/h3-9H,10H2,1-2H3
InChIKeyPKNXSFUOZPKJHX-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.28
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 16509922) has the molecular formula C19H15ClFN3OS and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID16509922
Molecular FormulaC19H15ClFN3OS
Molecular Weight387.87 g/mol
Exact Mass387.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SCc4ccc(F)cc4Cl)n3c2c1
InChIInChI=1S/C19H15ClFN3OS/c1-11-7-18-22-23-19(26-10-12-3-4-13(21)8-16(12)20)24(18)17-9-14(25-2)5-6-15(11)17/h3-9H,10H2,1-2H3
InChIKeyPKNXSFUOZPKJHX-UHFFFAOYSA-N
XLogP5.28
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776222
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776227
4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
CID 55309164
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 55309108
4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 55840820
N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 16567171
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16509917
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112776277
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776212
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 38869896
N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 55309064
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (CID 16509922) is 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is COc1ccc2c(C)cc3nnc(SCc4ccc(F)cc4Cl)n3c2c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is PKNXSFUOZPKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3OS/c1-11-7-18-22-23-19(26-10-12-3-4-13(21)8-16(12)20)24(18)17-9-14(25-2)5-6-15(11)17/h3-9H,10H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 387.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 16509922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).