2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C15H26N4O4S — CID 127777587

IUPAC2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1c(C)nn(C(C)(C)C)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N4O4S/c1-6-17(12-7-8-24(22,23)10-12)13(20)9-18-11(2)16-19(14(18)21)15(3,4)5/h12H,6-10H2,1-5H3
InChIKeyLLOZFIYXILPPMR-UHFFFAOYSA-N
MW358.46 g/mol
LogP0.14
Rot. Bonds4

About 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 127777587) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID127777587
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1c(C)nn(C(C)(C)C)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N4O4S/c1-6-17(12-7-8-24(22,23)10-12)13(20)9-18-11(2)16-19(14(18)21)15(3,4)5/h12H,6-10H2,1-5H3
InChIKeyLLOZFIYXILPPMR-UHFFFAOYSA-N
XLogP0.14
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55591562
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 116642132
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7610071
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
CID 155959302
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
2-(4-cyclopentylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 128927537
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 56829006
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 98765175

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 127777587) is 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)Cn1c(C)nn(C(C)(C)C)c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is LLOZFIYXILPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-6-17(12-7-8-24(22,23)10-12)13(20)9-18-11(2)16-19(14(18)21)15(3,4)5/h12H,6-10H2,1-5H3.
What are the key properties of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 358.46 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 127777587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).