ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate

C11H14N4O4S — CID 168704934

IUPACethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(N2CC(SC(C)=O)CC2=O)n[nH]1
InChIInChI=1S/C11H14N4O4S/c1-3-19-10(18)9-12-11(14-13-9)15-5-7(4-8(15)17)20-6(2)16/h7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyZUUBXVPBFIZRSH-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.37
Rot. Bonds4

About ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 168704934) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID168704934
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Nameethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(N2CC(SC(C)=O)CC2=O)n[nH]1
InChIInChI=1S/C11H14N4O4S/c1-3-19-10(18)9-12-11(14-13-9)15-5-7(4-8(15)17)20-6(2)16/h7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyZUUBXVPBFIZRSH-UHFFFAOYSA-N
XLogP0.37
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
ethyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168696251
ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168704928
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707019
S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704356
methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168714000
S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704842
S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705384
S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705724
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate (CID 168704934) is ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(N2CC(SC(C)=O)CC2=O)n[nH]1.
What is the InChIKey of ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is ZUUBXVPBFIZRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-3-19-10(18)9-12-11(14-13-9)15-5-7(4-8(15)17)20-6(2)16/h7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 168704934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).