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

C17H17N7O3S — CID 155542580

IUPAC5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIInChI=1S/C17H17N7O3S/c1-11(12-5-3-2-4-6-12)21-22-16(25)15-20-17(18)24(23-15)13-7-9-14(10-8-13)28(19,26)27/h2-10H,1H3,(H,22,25)(H2,18,20,23)(H2,19,26,27)/b21-11+
InChIKeyDPLMSZXNZDXGHI-SRZZPIQSSA-N
MW399.44 g/mol
LogP0.65
Rot. Bonds5

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

5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155542580) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155542580
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIInChI=1S/C17H17N7O3S/c1-11(12-5-3-2-4-6-12)21-22-16(25)15-20-17(18)24(23-15)13-7-9-14(10-8-13)28(19,26)27/h2-10H,1H3,(H,22,25)(H2,18,20,23)(H2,19,26,27)/b21-11+
InChIKeyDPLMSZXNZDXGHI-SRZZPIQSSA-N
XLogP0.65
TPSA158.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.65
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)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 155542580) is 5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-1-phenylethylideneamino]-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)c1ccccc1.
What is the InChIKey of 5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is DPLMSZXNZDXGHI-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H17N7O3S/c1-11(12-5-3-2-4-6-12)21-22-16(25)15-20-17(18)24(23-15)13-7-9-14(10-8-13)28(19,26)27/h2-10H,1H3,(H,22,25)(H2,18,20,23)(H2,19,26,27)/b21-11+.
What are the key properties of 5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-amino-N-[(E)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 0.65, 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)-1-phenylethylideneamino]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155542580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).