4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide

C17H14FN5O3S — CID 4921681

IUPAC4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
SMILESO=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1
InChIInChI=1S/C17H14FN5O3S/c18-12-6-8-13(9-7-12)27(25,26)22-16-20-17-19-15(24)10-14(23(17)21-16)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,19,20,21,22,24)
InChIKeyCMVCSCJAIFZMSQ-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.15
Rot. Bonds4

About 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide

4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide (PubChem CID 4921681) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
PubChem CID4921681
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
SMILESO=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1
InChIInChI=1S/C17H14FN5O3S/c18-12-6-8-13(9-7-12)27(25,26)22-16-20-17-19-15(24)10-14(23(17)21-16)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,19,20,21,22,24)
InChIKeyCMVCSCJAIFZMSQ-UHFFFAOYSA-N
XLogP2.15
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-oxo-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 660670
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylpropanamide
CID 664858
N-[7-(4-chlorophenyl)-5-oxo-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide
CID 4029091
N-(5-Oxo-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-benzamide
CID 5198984
N-(5-methyl-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylpropanamide
CID 665613
7-(2-fluorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3920306
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
CID 4010387
7-(4-fluorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3567100
N-{4-[(5-oxo-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
CID 660842
N-[7-(4-Chlorophenyl)-5-oxo-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzene-1-sulfonamide
CID 4919500
7-(3-fluorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 136030819
2-fluoro-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 4534321

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide (CID 4921681) is 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide is O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1.
What is the InChIKey of 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The InChIKey is CMVCSCJAIFZMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c18-12-6-8-13(9-7-12)27(25,26)22-16-20-17-19-15(24)10-14(23(17)21-16)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,19,20,21,22,24).
What are the key properties of 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide has a molecular weight of 387.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 4921681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).