4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

C23H17ClFN5O2S — CID 4269538

IUPAC4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClFN5O2S/c24-17-8-12-19(13-9-17)33(31,32)29-22-27-23-26-20(15-4-2-1-3-5-15)14-21(30(23)28-22)16-6-10-18(25)11-7-16/h1-14,21H,(H2,26,27,28,29)
InChIKeyGBAJGAHAYGROOW-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.93
Rot. Bonds5

About 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 4269538) has the molecular formula C23H17ClFN5O2S and a molecular weight of 481.94 g/mol. Its IUPAC name is 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID4269538
Molecular FormulaC23H17ClFN5O2S
Molecular Weight481.94 g/mol
Exact Mass481.08
IUPAC Name4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClFN5O2S/c24-17-8-12-19(13-9-17)33(31,32)29-22-27-23-26-20(15-4-2-1-3-5-15)14-21(30(23)28-22)16-6-10-18(25)11-7-16/h1-14,21H,(H2,26,27,28,29)
InChIKeyGBAJGAHAYGROOW-UHFFFAOYSA-N
XLogP4.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 4269538) is 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is GBAJGAHAYGROOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2S/c24-17-8-12-19(13-9-17)33(31,32)29-22-27-23-26-20(15-4-2-1-3-5-15)14-21(30(23)28-22)16-6-10-18(25)11-7-16/h1-14,21H,(H2,26,27,28,29).
What are the key properties of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 481.94 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 4269538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).