ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate

C16H16N4O2S — CID 42989765

IUPACethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ncn[nH]2)nc2ccccc2c1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)14-10(2)11-6-4-5-7-12(11)19-13(14)8-23-16-17-9-18-20-16/h4-7,9H,3,8H2,1-2H3,(H,17,18,20)
InChIKeyHOHBMKBLDDVOJD-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate

ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate (PubChem CID 42989765) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
PubChem CID42989765
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ncn[nH]2)nc2ccccc2c1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)14-10(2)11-6-4-5-7-12(11)19-13(14)8-23-16-17-9-18-20-16/h4-7,9H,3,8H2,1-2H3,(H,17,18,20)
InChIKeyHOHBMKBLDDVOJD-UHFFFAOYSA-N
XLogP3.13
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38367974
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
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 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42989715
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
ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate (CID 42989765) is ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate is CCOC(=O)c1c(CSc2ncn[nH]2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate?
The InChIKey is HOHBMKBLDDVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-15(21)14-10(2)11-6-4-5-7-12(11)19-13(14)8-23-16-17-9-18-20-16/h4-7,9H,3,8H2,1-2H3,(H,17,18,20).
What are the key properties of ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate?
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate is sourced from PubChem (CID 42989765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).