ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate

C17H19N3O4S — CID 1135739

IUPACethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c(C)cc3cc(OC)c(OC)cc3n12
InChIInChI=1S/C17H19N3O4S/c1-5-24-15(21)9-25-17-19-18-16-10(2)6-11-7-13(22-3)14(23-4)8-12(11)20(16)17/h6-8H,5,9H2,1-4H3
InChIKeyJTXGDPIJGKPRQS-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate

ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (PubChem CID 1135739) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
PubChem CID1135739
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c(C)cc3cc(OC)c(OC)cc3n12
InChIInChI=1S/C17H19N3O4S/c1-5-24-15(21)9-25-17-19-18-16-10(2)6-11-7-13(22-3)14(23-4)8-12(11)20(16)17/h6-8H,5,9H2,1-4H3
InChIKeyJTXGDPIJGKPRQS-UHFFFAOYSA-N
XLogP2.86
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate with MolForge

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Related Compounds

2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1135746
N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1135778
ethyl 2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetate
CID 1135876
ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1135760
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3190012
1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374089
propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 859846
N'-acetyl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1374106
ethyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate
CID 72697755
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
N-(2,5-diethoxyphenyl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (CID 1135739) is ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2c(C)cc3cc(OC)c(OC)cc3n12.
What is the InChIKey of ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The InChIKey is JTXGDPIJGKPRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-5-24-15(21)9-25-17-19-18-16-10(2)6-11-7-13(22-3)14(23-4)8-12(11)20(16)17/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate has a molecular weight of 361.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is sourced from PubChem (CID 1135739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).