propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate

C17H19N3O3S — CID 859846

IUPACpropan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCOc1ccc2cc(C)c3nnc(SCC(=O)OC(C)C)n3c2c1
InChIInChI=1S/C17H19N3O3S/c1-10(2)23-15(21)9-24-17-19-18-16-11(3)7-12-5-6-13(22-4)8-14(12)20(16)17/h5-8,10H,9H2,1-4H3
InChIKeyXPVHWGKKELMJRY-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.24
Rot. Bonds5

About propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate

propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (PubChem CID 859846) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
PubChem CID859846
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namepropan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCOc1ccc2cc(C)c3nnc(SCC(=O)OC(C)C)n3c2c1
InChIInChI=1S/C17H19N3O3S/c1-10(2)23-15(21)9-24-17-19-18-16-11(3)7-12-5-6-13(22-4)8-14(12)20(16)17/h5-8,10H,9H2,1-4H3
InChIKeyXPVHWGKKELMJRY-UHFFFAOYSA-N
XLogP3.24
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1172095
8-methoxy-4-methyl-1-methylsulfanyl-[1,2,4]triazolo[4,3-a]quinoline
CID 859848
N-(2,5-diethoxyphenyl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172047
propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 859529
2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 3190004
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1172094
ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 1135739
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3609183
N-cyclopentyl-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172126
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172107

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (CID 859846) is propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is COc1ccc2cc(C)c3nnc(SCC(=O)OC(C)C)n3c2c1.
What is the InChIKey of propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The InChIKey is XPVHWGKKELMJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10(2)23-15(21)9-24-17-19-18-16-11(3)7-12-5-6-13(22-4)8-14(12)20(16)17/h5-8,10H,9H2,1-4H3.
What are the key properties of propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate has a molecular weight of 345.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is sourced from PubChem (CID 859846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).