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

C16H19IN4O6S — CID 118066297

IUPAC4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCCOc1cccc(I)c1S(=O)(=O)NC(=O)n1nc(OCC)n(C2CC2)c1=O
InChIInChI=1S/C16H19IN4O6S/c1-3-26-12-7-5-6-11(17)13(12)28(24,25)19-14(22)21-16(23)20(10-8-9-10)15(18-21)27-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,22)
InChIKeyOMYHQCVQUXFJEZ-UHFFFAOYSA-N
MW522.32 g/mol
LogP1.73
Rot. Bonds7

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

4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 118066297) has the molecular formula C16H19IN4O6S and a molecular weight of 522.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID118066297
Molecular FormulaC16H19IN4O6S
Molecular Weight522.32 g/mol
Exact Mass522.01
IUPAC Name4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCCOc1cccc(I)c1S(=O)(=O)NC(=O)n1nc(OCC)n(C2CC2)c1=O
InChIInChI=1S/C16H19IN4O6S/c1-3-26-12-7-5-6-11(17)13(12)28(24,25)19-14(22)21-16(23)20(10-8-9-10)15(18-21)27-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,22)
InChIKeyOMYHQCVQUXFJEZ-UHFFFAOYSA-N
XLogP1.73
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide (CID 118066297) is 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide is CCOc1cccc(I)c1S(=O)(=O)NC(=O)n1nc(OCC)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is OMYHQCVQUXFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN4O6S/c1-3-26-12-7-5-6-11(17)13(12)28(24,25)19-14(22)21-16(23)20(10-8-9-10)15(18-21)27-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,22).
What are the key properties of 4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide?
4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 522.32 g/mol, XLogP of 1.73, 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-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 118066297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).