N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide

C9H14N4O4S — CID 113456463

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCCOc1n[nH]c(NC(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H14N4O4S/c1-2-17-9-11-8(12-13-9)10-7(14)6-3-4-18(15,16)5-6/h6H,2-5H2,1H3,(H2,10,11,12,13,14)
InChIKeyPZJKNBXWSTXALS-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.42
Rot. Bonds4

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 113456463) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID113456463
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCCOc1n[nH]c(NC(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H14N4O4S/c1-2-17-9-11-8(12-13-9)10-7(14)6-3-4-18(15,16)5-6/h6H,2-5H2,1H3,(H2,10,11,12,13,14)
InChIKeyPZJKNBXWSTXALS-UHFFFAOYSA-N
XLogP-0.42
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 83092747
3-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)piperidine-1,3-dicarboxamide
CID 104817596
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104817854
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-methylpyrazine-2-carboxamide
CID 113456534
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylpiperidine-1-carboxamide
CID 113456556
1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide
CID 43429642
N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089285
N-[2-(4-ethoxyphenoxy)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 16566586
5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid
CID 104816628
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,2,5-thiadiazole-3-carboxamide
CID 104817809
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide (CID 113456463) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide is CCOc1n[nH]c(NC(=O)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PZJKNBXWSTXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-2-17-9-11-8(12-13-9)10-7(14)6-3-4-18(15,16)5-6/h6H,2-5H2,1H3,(H2,10,11,12,13,14).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 274.30 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 113456463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).