N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide

C22H19N5O4S — CID 90645138

IUPACN-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H19N5O4S/c1-31-18-11-7-16(8-12-18)24-22(28)20-25-21(15-5-3-2-4-6-15)27(26-20)17-9-13-19(14-10-17)32(23,29)30/h2-14H,1H3,(H,24,28)(H2,23,29,30)
InChIKeyNFIZHCSUFDWBDO-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.84
Rot. Bonds6

About N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide

N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 90645138) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID90645138
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H19N5O4S/c1-31-18-11-7-16(8-12-18)24-22(28)20-25-21(15-5-3-2-4-6-15)27(26-20)17-9-13-19(14-10-17)32(23,29)30/h2-14H,1H3,(H,24,28)(H2,23,29,30)
InChIKeyNFIZHCSUFDWBDO-UHFFFAOYSA-N
XLogP2.84
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 90645138) is N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NFIZHCSUFDWBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-31-18-11-7-16(8-12-18)24-22(28)20-25-21(15-5-3-2-4-6-15)27(26-20)17-9-13-19(14-10-17)32(23,29)30/h2-14H,1H3,(H,24,28)(H2,23,29,30).
What are the key properties of N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90645138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).