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

C16H14N8O5S — CID 155527153

IUPAC5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H14N8O5S/c17-16-20-14(22-23(16)11-5-7-13(8-6-11)30(18,28)29)15(25)21-19-9-10-1-3-12(4-2-10)24(26)27/h1-9H,(H,21,25)(H2,17,20,22)(H2,18,28,29)/b19-9+
InChIKeyWXZWNCCNUXGJEF-DJKKODMXSA-N
MW430.41 g/mol
LogP0.17
Rot. Bonds6

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

5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155527153) has the molecular formula C16H14N8O5S and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155527153
Molecular FormulaC16H14N8O5S
Molecular Weight430.41 g/mol
Exact Mass430.08
IUPAC Name5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H14N8O5S/c17-16-20-14(22-23(16)11-5-7-13(8-6-11)30(18,28)29)15(25)21-19-9-10-1-3-12(4-2-10)24(26)27/h1-9H,(H,21,25)(H2,17,20,22)(H2,18,28,29)/b19-9+
InChIKeyWXZWNCCNUXGJEF-DJKKODMXSA-N
XLogP0.17
TPSA201.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155527153) is 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is Nc1nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is WXZWNCCNUXGJEF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H14N8O5S/c17-16-20-14(22-23(16)11-5-7-13(8-6-11)30(18,28)29)15(25)21-19-9-10-1-3-12(4-2-10)24(26)27/h1-9H,(H,21,25)(H2,17,20,22)(H2,18,28,29)/b19-9+.
What are the key properties of 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155527153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).