ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate

C18H20N4O2S — CID 38367974

IUPACethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2n[nH]c(CC)n2)nc2ccccc2c1C
InChIInChI=1S/C18H20N4O2S/c1-4-15-20-18(22-21-15)25-10-14-16(17(23)24-5-2)11(3)12-8-6-7-9-13(12)19-14/h6-9H,4-5,10H2,1-3H3,(H,20,21,22)
InChIKeyZHQBNGQHKNBDRJ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate (PubChem CID 38367974) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
PubChem CID38367974
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2n[nH]c(CC)n2)nc2ccccc2c1C
InChIInChI=1S/C18H20N4O2S/c1-4-15-20-18(22-21-15)25-10-14-16(17(23)24-5-2)11(3)12-8-6-7-9-13(12)19-14/h6-9H,4-5,10H2,1-3H3,(H,20,21,22)
InChIKeyZHQBNGQHKNBDRJ-UHFFFAOYSA-N
XLogP3.69
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
CID 42989765
ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42104934
ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 30153795
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42989715
[2-oxo-2-(propylamino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502181
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
ethyl 4-methyl-2-[[(Z)-(2-methylphenyl)methylideneamino]oxymethyl]quinoline-3-carboxylate
CID 7670532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate (CID 38367974) is ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CSc2n[nH]c(CC)n2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is ZHQBNGQHKNBDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-15-20-18(22-21-15)25-10-14-16(17(23)24-5-2)11(3)12-8-6-7-9-13(12)19-14/h6-9H,4-5,10H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 38367974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).