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

C16H15N7O3S — CID 155524724

IUPAC5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N7O3S/c17-16-20-14(15(24)21-19-10-11-4-2-1-3-5-11)22-23(16)12-6-8-13(9-7-12)27(18,25)26/h1-10H,(H,21,24)(H2,17,20,22)(H2,18,25,26)/b19-10+
InChIKeyKRBLCBPKAICODD-VXLYETTFSA-N
MW385.41 g/mol
LogP0.26
Rot. Bonds5

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

5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155524724) has the molecular formula C16H15N7O3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155524724
Molecular FormulaC16H15N7O3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N7O3S/c17-16-20-14(15(24)21-19-10-11-4-2-1-3-5-11)22-23(16)12-6-8-13(9-7-12)27(18,25)26/h1-10H,(H,21,24)(H2,17,20,22)(H2,18,25,26)/b19-10+
InChIKeyKRBLCBPKAICODD-VXLYETTFSA-N
XLogP0.26
TPSA158.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155524724) is 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is Nc1nc(C(=O)N/N=C/c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is KRBLCBPKAICODD-VXLYETTFSA-N. The full InChI is InChI=1S/C16H15N7O3S/c17-16-20-14(15(24)21-19-10-11-4-2-1-3-5-11)22-23(16)12-6-8-13(9-7-12)27(18,25)26/h1-10H,(H,21,24)(H2,17,20,22)(H2,18,25,26)/b19-10+.
What are the key properties of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155524724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).