N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide

C17H18N4O5S2 — CID 134542365

IUPACN-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCC=O)nnc1-c1cccs1
InChIInChI=1S/C17H18N4O5S2/c1-25-12-6-3-7-13(26-2)15(12)21-16(14-8-4-10-27-14)18-19-17(21)20-28(23,24)11-5-9-22/h3-4,6-10H,5,11H2,1-2H3,(H,19,20)
InChIKeyINELSPUNEPNPPI-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.34
Rot. Bonds9

About N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide (PubChem CID 134542365) has the molecular formula C17H18N4O5S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide
PubChem CID134542365
Molecular FormulaC17H18N4O5S2
Molecular Weight422.49 g/mol
Exact Mass422.07
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCC=O)nnc1-c1cccs1
InChIInChI=1S/C17H18N4O5S2/c1-25-12-6-3-7-13(26-2)15(12)21-16(14-8-4-10-27-14)18-19-17(21)20-28(23,24)11-5-9-22/h3-4,6-10H,5,11H2,1-2H3,(H,19,20)
InChIKeyINELSPUNEPNPPI-UHFFFAOYSA-N
XLogP2.34
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide (CID 134542365) is N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CCC=O)nnc1-c1cccs1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide?
The InChIKey is INELSPUNEPNPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S2/c1-25-12-6-3-7-13(26-2)15(12)21-16(14-8-4-10-27-14)18-19-17(21)20-28(23,24)11-5-9-22/h3-4,6-10H,5,11H2,1-2H3,(H,19,20).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide has a molecular weight of 422.49 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide is sourced from PubChem (CID 134542365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).