2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C13H21N5O2S — CID 9379454

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESCCn1cnnc1SCC(=O)NCCCN1CCCC1=O
InChIInChI=1S/C13H21N5O2S/c1-2-17-10-15-16-13(17)21-9-11(19)14-6-4-8-18-7-3-5-12(18)20/h10H,2-9H2,1H3,(H,14,19)
InChIKeyUOOHDLDELUQLMT-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.52
Rot. Bonds8

About 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 9379454) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID9379454
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESCCn1cnnc1SCC(=O)NCCCN1CCCC1=O
InChIInChI=1S/C13H21N5O2S/c1-2-17-10-15-16-13(17)21-9-11(19)14-6-4-8-18-7-3-5-12(18)20/h10H,2-9H2,1H3,(H,14,19)
InChIKeyUOOHDLDELUQLMT-UHFFFAOYSA-N
XLogP0.52
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 2343993
N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 45182272
2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 54298119
N-(3-methylbutyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4809874
3-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 5134631
N-(2-methylpropyl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352431
(2S)-N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352442
(2R)-N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352443
N-cyclopropyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352483
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352509
(2S)-N-cyclopentyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7509333
(2R)-N-cyclopentyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7509334

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 9379454) is 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is CCn1cnnc1SCC(=O)NCCCN1CCCC1=O.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is UOOHDLDELUQLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-2-17-10-15-16-13(17)21-9-11(19)14-6-4-8-18-7-3-5-12(18)20/h10H,2-9H2,1H3,(H,14,19).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 311.41 g/mol, XLogP of 0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 9379454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).