2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide

C13H18N6O4S — CID 24604241

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C13H18N6O4S/c1-2-18(13(21)7-19-9-15-11(5-14)17-19)6-12(20)16-10-3-4-24(22,23)8-10/h9-10H,2-4,6-8H2,1H3,(H,16,20)
InChIKeyDMXAKWKWMPHLOS-UHFFFAOYSA-N
MW354.39 g/mol
LogP-1.70
Rot. Bonds6

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide (PubChem CID 24604241) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
PubChem CID24604241
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C13H18N6O4S/c1-2-18(13(21)7-19-9-15-11(5-14)17-19)6-12(20)16-10-3-4-24(22,23)8-10/h9-10H,2-4,6-8H2,1H3,(H,16,20)
InChIKeyDMXAKWKWMPHLOS-UHFFFAOYSA-N
XLogP-1.70
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide (CID 24604241) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)Cn1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide?
The InChIKey is DMXAKWKWMPHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4S/c1-2-18(13(21)7-19-9-15-11(5-14)17-19)6-12(20)16-10-3-4-24(22,23)8-10/h9-10H,2-4,6-8H2,1H3,(H,16,20).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide has a molecular weight of 354.39 g/mol, XLogP of -1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide is sourced from PubChem (CID 24604241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).