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

C22H20N4O2S — CID 8571128

IUPACethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2n[nH]c(-c3ccccc3)n2)nc2ccccc2c1C
InChIInChI=1S/C22H20N4O2S/c1-3-28-21(27)19-14(2)16-11-7-8-12-17(16)23-18(19)13-29-22-24-20(25-26-22)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,24,25,26)
InChIKeyRUDCEQPYZGLGMR-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 8571128) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID8571128
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Nameethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2n[nH]c(-c3ccccc3)n2)nc2ccccc2c1C
InChIInChI=1S/C22H20N4O2S/c1-3-28-21(27)19-14(2)16-11-7-8-12-17(16)23-18(19)13-29-22-24-20(25-26-22)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,24,25,26)
InChIKeyRUDCEQPYZGLGMR-UHFFFAOYSA-N
XLogP4.80
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38367974
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
CID 42989765
ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 18079432
ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38079643
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
CID 8570389
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
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42989715
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 21382917
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1388784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 8571128) is ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CSc2n[nH]c(-c3ccccc3)n2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is RUDCEQPYZGLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-21(27)19-14(2)16-11-7-8-12-17(16)23-18(19)13-29-22-24-20(25-26-22)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 8571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).