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

C16H14FN7O3S — CID 155549558

IUPAC5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H14FN7O3S/c17-11-3-1-10(2-4-11)9-20-22-15(25)14-21-16(18)24(23-14)12-5-7-13(8-6-12)28(19,26)27/h1-9H,(H,22,25)(H2,18,21,23)(H2,19,26,27)/b20-9+
InChIKeyBYMPLOLXBMGRPW-AWQFTUOYSA-N
MW403.40 g/mol
LogP0.40
Rot. Bonds5

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

5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155549558) has the molecular formula C16H14FN7O3S and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155549558
Molecular FormulaC16H14FN7O3S
Molecular Weight403.40 g/mol
Exact Mass403.09
IUPAC Name5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESNc1nc(C(=O)N/N=C/c2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H14FN7O3S/c17-11-3-1-10(2-4-11)9-20-22-15(25)14-21-16(18)24(23-14)12-5-7-13(8-6-12)28(19,26)27/h1-9H,(H,22,25)(H2,18,21,23)(H2,19,26,27)/b20-9+
InChIKeyBYMPLOLXBMGRPW-AWQFTUOYSA-N
XLogP0.40
TPSA158.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.40
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)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155549558) is 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is Nc1nc(C(=O)N/N=C/c2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is BYMPLOLXBMGRPW-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H14FN7O3S/c17-11-3-1-10(2-4-11)9-20-22-15(25)14-21-16(18)24(23-14)12-5-7-13(8-6-12)28(19,26)27/h1-9H,(H,22,25)(H2,18,21,23)(H2,19,26,27)/b20-9+.
What are the key properties of 5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.40, 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)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155549558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).