4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide

C17H22N4O6S — CID 130411955

IUPAC4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCCOc1cccc(C)c1S(=O)(=O)NC(=O)n1nc(OCC)n(C2CC2)c1=O
InChIInChI=1S/C17H22N4O6S/c1-4-26-13-8-6-7-11(3)14(13)28(24,25)19-15(22)21-17(23)20(12-9-10-12)16(18-21)27-5-2/h6-8,12H,4-5,9-10H2,1-3H3,(H,19,22)
InChIKeyPGLRGZBFZRTQEK-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.43
Rot. Bonds7

About 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide

4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 130411955) has the molecular formula C17H22N4O6S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID130411955
Molecular FormulaC17H22N4O6S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCCOc1cccc(C)c1S(=O)(=O)NC(=O)n1nc(OCC)n(C2CC2)c1=O
InChIInChI=1S/C17H22N4O6S/c1-4-26-13-8-6-7-11(3)14(13)28(24,25)19-15(22)21-17(23)20(12-9-10-12)16(18-21)27-5-2/h6-8,12H,4-5,9-10H2,1-3H3,(H,19,22)
InChIKeyPGLRGZBFZRTQEK-UHFFFAOYSA-N
XLogP1.43
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide (CID 130411955) is 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide is CCOc1cccc(C)c1S(=O)(=O)NC(=O)n1nc(OCC)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is PGLRGZBFZRTQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S/c1-4-26-13-8-6-7-11(3)14(13)28(24,25)19-15(22)21-17(23)20(12-9-10-12)16(18-21)27-5-2/h6-8,12H,4-5,9-10H2,1-3H3,(H,19,22).
What are the key properties of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 130411955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).