S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate

C16H18N4O2S — CID 168668771

IUPACS-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Cn3cncn3)cc2)C1
InChIInChI=1S/C16H18N4O2S/c1-12(21)23-9-14-6-16(22)20(8-14)15-4-2-13(3-5-15)7-19-11-17-10-18-19/h2-5,10-11,14H,6-9H2,1H3
InChIKeyKCLWYQGWXANWQS-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.96
Rot. Bonds5

About S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668771) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668771
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameS-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Cn3cncn3)cc2)C1
InChIInChI=1S/C16H18N4O2S/c1-12(21)23-9-14-6-16(22)20(8-14)15-4-2-13(3-5-15)7-19-11-17-10-18-19/h2-5,10-11,14H,6-9H2,1H3
InChIKeyKCLWYQGWXANWQS-UHFFFAOYSA-N
XLogP1.96
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168506098
4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661198
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703875
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate (CID 168668771) is S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(Cn3cncn3)cc2)C1.
What is the InChIKey of S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is KCLWYQGWXANWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-12(21)23-9-14-6-16(22)20(8-14)15-4-2-13(3-5-15)7-19-11-17-10-18-19/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 330.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).