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

C17H13ClFN5O3S — CID 4029091

IUPACN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1
InChIInChI=1S/C17H13ClFN5O3S/c18-11-3-1-10(2-4-11)14-9-15(25)20-17-21-16(22-24(14)17)23-28(26,27)13-7-5-12(19)6-8-13/h1-8,14H,9H2,(H2,20,21,22,23,25)
InChIKeySIORLYYNLXLQTL-UHFFFAOYSA-N
MW421.84 g/mol
LogP2.80
Rot. Bonds4

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

N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 4029091) has the molecular formula C17H13ClFN5O3S and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide
PubChem CID4029091
Molecular FormulaC17H13ClFN5O3S
Molecular Weight421.84 g/mol
Exact Mass421.04
IUPAC NameN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1
InChIInChI=1S/C17H13ClFN5O3S/c18-11-3-1-10(2-4-11)14-9-15(25)20-17-21-16(22-24(14)17)23-28(26,27)13-7-5-12(19)6-8-13/h1-8,14H,9H2,(H2,20,21,22,23,25)
InChIKeySIORLYYNLXLQTL-UHFFFAOYSA-N
XLogP2.80
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide (CID 4029091) is N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide is O=C1CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is SIORLYYNLXLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O3S/c18-11-3-1-10(2-4-11)14-9-15(25)20-17-21-16(22-24(14)17)23-28(26,27)13-7-5-12(19)6-8-13/h1-8,14H,9H2,(H2,20,21,22,23,25).
What are the key properties of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide?
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 421.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4029091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).