7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C19H16N8O4S — CID 155555874

IUPAC7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1cc(=O)n2c(C(=O)N/N=C/c3ccncc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIInChI=1S/C19H16N8O4S/c1-12-10-16(28)26-17(18(29)24-22-11-13-6-8-21-9-7-13)25-27(19(26)23-12)14-2-4-15(5-3-14)32(20,30)31/h2-11H,1H3,(H,24,29)(H2,20,30,31)/b22-11+
InChIKeyPZUANRKCVPJDIX-SSDVNMTOSA-N
MW452.46 g/mol
LogP-0.01
Rot. Bonds5

About 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 155555874) has the molecular formula C19H16N8O4S and a molecular weight of 452.46 g/mol. Its IUPAC name is 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID155555874
Molecular FormulaC19H16N8O4S
Molecular Weight452.46 g/mol
Exact Mass452.10
IUPAC Name7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1cc(=O)n2c(C(=O)N/N=C/c3ccncc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIInChI=1S/C19H16N8O4S/c1-12-10-16(28)26-17(18(29)24-22-11-13-6-8-21-9-7-13)25-27(19(26)23-12)14-2-4-15(5-3-14)32(20,30)31/h2-11H,1H3,(H,24,29)(H2,20,30,31)/b22-11+
InChIKeyPZUANRKCVPJDIX-SSDVNMTOSA-N
XLogP-0.01
TPSA166.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
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 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 155555874) is 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is Cc1cc(=O)n2c(C(=O)N/N=C/c3ccncc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1.
What is the InChIKey of 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is PZUANRKCVPJDIX-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H16N8O4S/c1-12-10-16(28)26-17(18(29)24-22-11-13-6-8-21-9-7-13)25-27(19(26)23-12)14-2-4-15(5-3-14)32(20,30)31/h2-11H,1H3,(H,24,29)(H2,20,30,31)/b22-11+.
What are the key properties of 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155555874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).