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

C20H22N8O4S — CID 155527209

IUPAC5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N8O4S/c21-20-24-18(26-28(20)16-5-7-17(8-6-16)33(22,30)31)19(29)25-23-13-14-1-3-15(4-2-14)27-9-11-32-12-10-27/h1-8,13H,9-12H2,(H,25,29)(H2,21,24,26)(H2,22,30,31)/b23-13+
InChIKeyRTBGSWGBOGCQBV-YDZHTSKRSA-N
MW470.52 g/mol
LogP0.10
Rot. Bonds6

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

5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155527209) has the molecular formula C20H22N8O4S and a molecular weight of 470.52 g/mol. Its IUPAC name is 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155527209
Molecular FormulaC20H22N8O4S
Molecular Weight470.52 g/mol
Exact Mass470.15
IUPAC Name5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N8O4S/c21-20-24-18(26-28(20)16-5-7-17(8-6-16)33(22,30)31)19(29)25-23-13-14-1-3-15(4-2-14)27-9-11-32-12-10-27/h1-8,13H,9-12H2,(H,25,29)(H2,21,24,26)(H2,22,30,31)/b23-13+
InChIKeyRTBGSWGBOGCQBV-YDZHTSKRSA-N
XLogP0.10
TPSA170.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155527209) is 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is Nc1nc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RTBGSWGBOGCQBV-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H22N8O4S/c21-20-24-18(26-28(20)16-5-7-17(8-6-16)33(22,30)31)19(29)25-23-13-14-1-3-15(4-2-14)27-9-11-32-12-10-27/h1-8,13H,9-12H2,(H,25,29)(H2,21,24,26)(H2,22,30,31)/b23-13+.
What are the key properties of 5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 0.10, 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-morpholin-4-ylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155527209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).