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

C21H24N8O4S — CID 155564617

IUPAC5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+
InChIKeyRECXJFPRZAJTIQ-AFUMVMLFSA-N
MW484.54 g/mol
LogP0.49
Rot. Bonds6

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

5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155564617) has the molecular formula C21H24N8O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155564617
Molecular FormulaC21H24N8O4S
Molecular Weight484.54 g/mol
Exact Mass484.16
IUPAC Name5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+
InChIKeyRECXJFPRZAJTIQ-AFUMVMLFSA-N
XLogP0.49
TPSA170.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 50.49
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)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155564617) is 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RECXJFPRZAJTIQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H24N8O4S/c1-14(15-2-4-16(5-3-15)28-10-12-33-13-11-28)25-26-20(30)19-24-21(22)29(27-19)17-6-8-18(9-7-17)34(23,31)32/h2-9H,10-13H2,1H3,(H,26,30)(H2,22,24,27)(H2,23,31,32)/b25-14+.
What are the key properties of 5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 0.49, 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)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155564617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).