9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

C20H19N3OS — CID 16876590

IUPAC9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1cccc2c(C)cc3nnc(SCc4ccc(C)cc4)n3c12
InChIInChI=1S/C20H19N3OS/c1-13-7-9-15(10-8-13)12-25-20-22-21-18-11-14(2)16-5-4-6-17(24-3)19(16)23(18)20/h4-11H,12H2,1-3H3
InChIKeyWAUHYMCGCDRMGM-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.80
Rot. Bonds4

About 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 16876590) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID16876590
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1cccc2c(C)cc3nnc(SCc4ccc(C)cc4)n3c12
InChIInChI=1S/C20H19N3OS/c1-13-7-9-15(10-8-13)12-25-20-22-21-18-11-14(2)16-5-4-6-17(24-3)19(16)23(18)20/h4-11H,12H2,1-3H3
InChIKeyWAUHYMCGCDRMGM-UHFFFAOYSA-N
XLogP4.80
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 16876596
5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 21000072
5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 21000063
ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16876600
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 39758324
1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776222
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21000082
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 16876580
1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 9125401
N-(5-chloro-2-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304168
N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304169
2-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-4-methylquinoline
CID 46302813

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (CID 16876590) is 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is COc1cccc2c(C)cc3nnc(SCc4ccc(C)cc4)n3c12.
What is the InChIKey of 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is WAUHYMCGCDRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-7-9-15(10-8-13)12-25-20-22-21-18-11-14(2)16-5-4-6-17(24-3)19(16)23(18)20/h4-11H,12H2,1-3H3.
What are the key properties of 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 349.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 16876590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).