2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C14H24N4O4S2 — CID 18269617

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n[nH]c1=O
InChIInChI=1S/C14H24N4O4S2/c1-3-5-7-18-13(20)15-16-14(18)23-9-12(19)17(4-2)11-6-8-24(21,22)10-11/h11H,3-10H2,1-2H3,(H,15,20)
InChIKeyHMFWZJFWBIBODN-UHFFFAOYSA-N
MW376.50 g/mol
LogP0.50
Rot. Bonds8

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 18269617) has the molecular formula C14H24N4O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID18269617
Molecular FormulaC14H24N4O4S2
Molecular Weight376.50 g/mol
Exact Mass376.12
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n[nH]c1=O
InChIInChI=1S/C14H24N4O4S2/c1-3-5-7-18-13(20)15-16-14(18)23-9-12(19)17(4-2)11-6-8-24(21,22)10-11/h11H,3-10H2,1-2H3,(H,15,20)
InChIKeyHMFWZJFWBIBODN-UHFFFAOYSA-N
XLogP0.50
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8629832
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629878
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18129054
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
N-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42008953
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 9377367
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18158310
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785084
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9373854

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 18269617) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is HMFWZJFWBIBODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S2/c1-3-5-7-18-13(20)15-16-14(18)23-9-12(19)17(4-2)11-6-8-24(21,22)10-11/h11H,3-10H2,1-2H3,(H,15,20).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 376.50 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 18269617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).