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

C22H16N6O3S2 — CID 90645141

IUPACN-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H16N6O3S2/c23-33(30,31)16-12-10-15(11-13-16)28-20(14-6-2-1-3-7-14)25-19(27-28)21(29)26-22-24-17-8-4-5-9-18(17)32-22/h1-13H,(H2,23,30,31)(H,24,26,29)
InChIKeyXEBDHFCBWVTPBC-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.44
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 90645141) has the molecular formula C22H16N6O3S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID90645141
Molecular FormulaC22H16N6O3S2
Molecular Weight476.54 g/mol
Exact Mass476.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H16N6O3S2/c23-33(30,31)16-12-10-15(11-13-16)28-20(14-6-2-1-3-7-14)25-19(27-28)21(29)26-22-24-17-8-4-5-9-18(17)32-22/h1-13H,(H2,23,30,31)(H,24,26,29)
InChIKeyXEBDHFCBWVTPBC-UHFFFAOYSA-N
XLogP3.44
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-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 N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 90645141) is N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)nc2-c2ccccc2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XEBDHFCBWVTPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S2/c23-33(30,31)16-12-10-15(11-13-16)28-20(14-6-2-1-3-7-14)25-19(27-28)21(29)26-22-24-17-8-4-5-9-18(17)32-22/h1-13H,(H2,23,30,31)(H,24,26,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90645141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).