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

C24H20FN5O2S — CID 3443830

IUPACN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C24H20FN5O2S/c1-16-7-13-20(14-8-16)33(31,32)29-23-27-24-26-21(17-5-3-2-4-6-17)15-22(30(24)28-23)18-9-11-19(25)12-10-18/h2-15,22H,1H3,(H2,26,27,28,29)
InChIKeyPMDCLUOGPSSSMK-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.58
Rot. Bonds5

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

N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 3443830) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID3443830
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C24H20FN5O2S/c1-16-7-13-20(14-8-16)33(31,32)29-23-27-24-26-21(17-5-3-2-4-6-17)15-22(30(24)28-23)18-9-11-19(25)12-10-18/h2-15,22H,1H3,(H2,26,27,28,29)
InChIKeyPMDCLUOGPSSSMK-UHFFFAOYSA-N
XLogP4.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 3443830) is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is PMDCLUOGPSSSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c1-16-7-13-20(14-8-16)33(31,32)29-23-27-24-26-21(17-5-3-2-4-6-17)15-22(30(24)28-23)18-9-11-19(25)12-10-18/h2-15,22H,1H3,(H2,26,27,28,29).
What are the key properties of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3443830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).