5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide

C21H24N8O3S — CID 155528294

IUPAC5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N8O3S/c22-21-25-19(27-29(21)17-8-10-18(11-9-17)33(23,31)32)20(30)26-24-14-15-4-6-16(7-5-15)28-12-2-1-3-13-28/h4-11,14H,1-3,12-13H2,(H,26,30)(H2,22,25,27)(H2,23,31,32)/b24-14+
InChIKeyWEUXRDYAXRZXBQ-ZVHZXABRSA-N
MW468.54 g/mol
LogP1.25
Rot. Bonds6

About 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide

5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155528294) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155528294
Molecular FormulaC21H24N8O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N8O3S/c22-21-25-19(27-29(21)17-8-10-18(11-9-17)33(23,31)32)20(30)26-24-14-15-4-6-16(7-5-15)28-12-2-1-3-13-28/h4-11,14H,1-3,12-13H2,(H,26,30)(H2,22,25,27)(H2,23,31,32)/b24-14+
InChIKeyWEUXRDYAXRZXBQ-ZVHZXABRSA-N
XLogP1.25
TPSA161.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155528294) is 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is Nc1nc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is WEUXRDYAXRZXBQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H24N8O3S/c22-21-25-19(27-29(21)17-8-10-18(11-9-17)33(23,31)32)20(30)26-24-14-15-4-6-16(7-5-15)28-12-2-1-3-13-28/h4-11,14H,1-3,12-13H2,(H,26,30)(H2,22,25,27)(H2,23,31,32)/b24-14+.
What are the key properties of 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155528294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).