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

C15H14N8O3S — CID 155529101

IUPAC5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2cccnc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14N8O3S/c16-15-20-13(14(24)21-19-9-10-2-1-7-18-8-10)22-23(15)11-3-5-12(6-4-11)27(17,25)26/h1-9H,(H,21,24)(H2,16,20,22)(H2,17,25,26)/b19-9+
InChIKeyXHYYZRSZRDEQAZ-DJKKODMXSA-N
MW386.40 g/mol
LogP-0.34
Rot. Bonds5

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

5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155529101) has the molecular formula C15H14N8O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155529101
Molecular FormulaC15H14N8O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2cccnc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14N8O3S/c16-15-20-13(14(24)21-19-9-10-2-1-7-18-8-10)22-23(15)11-3-5-12(6-4-11)27(17,25)26/h1-9H,(H,21,24)(H2,16,20,22)(H2,17,25,26)/b19-9+
InChIKeyXHYYZRSZRDEQAZ-DJKKODMXSA-N
XLogP-0.34
TPSA171.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.34
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)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155529101) is 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is Nc1nc(C(=O)N/N=C/c2cccnc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XHYYZRSZRDEQAZ-DJKKODMXSA-N. The full InChI is InChI=1S/C15H14N8O3S/c16-15-20-13(14(24)21-19-9-10-2-1-7-18-8-10)22-23(15)11-3-5-12(6-4-11)27(17,25)26/h1-9H,(H,21,24)(H2,16,20,22)(H2,17,25,26)/b19-9+.
What are the key properties of 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 386.40 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-pyridin-3-ylmethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155529101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).