3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide

C13H20N6O5S2 — CID 21344853

IUPAC3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide
SMILESCCCn1ccs/c1=N/S(=O)(=O)NC(=O)n1nc(OCC)n(CC)c1=O
InChIInChI=1S/C13H20N6O5S2/c1-4-7-17-8-9-25-12(17)16-26(22,23)15-10(20)19-13(21)18(5-2)11(14-19)24-6-3/h8-9H,4-7H2,1-3H3,(H,15,20)/b16-12+
InChIKeyNUAQHVVJKGDFEA-FOWTUZBSSA-N
MW404.47 g/mol
LogP0.14
Rot. Bonds7

About 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide

3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide (PubChem CID 21344853) has the molecular formula C13H20N6O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide
PubChem CID21344853
Molecular FormulaC13H20N6O5S2
Molecular Weight404.47 g/mol
Exact Mass404.09
IUPAC Name3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide
SMILESCCCn1ccs/c1=N/S(=O)(=O)NC(=O)n1nc(OCC)n(CC)c1=O
InChIInChI=1S/C13H20N6O5S2/c1-4-7-17-8-9-25-12(17)16-26(22,23)15-10(20)19-13(21)18(5-2)11(14-19)24-6-3/h8-9H,4-7H2,1-3H3,(H,15,20)/b16-12+
InChIKeyNUAQHVVJKGDFEA-FOWTUZBSSA-N
XLogP0.14
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide (CID 21344853) is 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide is CCCn1ccs/c1=N/S(=O)(=O)NC(=O)n1nc(OCC)n(CC)c1=O.
What is the InChIKey of 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide?
The InChIKey is NUAQHVVJKGDFEA-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H20N6O5S2/c1-4-7-17-8-9-25-12(17)16-26(22,23)15-10(20)19-13(21)18(5-2)11(14-19)24-6-3/h8-9H,4-7H2,1-3H3,(H,15,20)/b16-12+.
What are the key properties of 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide?
3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 21344853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).