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

C23H17ClFN5O2S — CID 3751771

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-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(c1ccc(Cl)cc1)N2)c1ccccc1
InChIInChI=1S/C23H17ClFN5O2S/c24-17-10-6-15(7-11-17)20-14-21(16-8-12-18(25)13-9-16)30-23(26-20)27-22(28-30)29-33(31,32)19-4-2-1-3-5-19/h1-14,21H,(H2,26,27,28,29)
InChIKeyKMBVVBWICBOMHY-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.93
Rot. Bonds5

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

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 3751771) has the molecular formula C23H17ClFN5O2S and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID3751771
Molecular FormulaC23H17ClFN5O2S
Molecular Weight481.94 g/mol
Exact Mass481.08
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-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(c1ccc(Cl)cc1)N2)c1ccccc1
InChIInChI=1S/C23H17ClFN5O2S/c24-17-10-6-15(7-11-17)20-14-21(16-8-12-18(25)13-9-16)30-23(26-20)27-22(28-30)29-33(31,32)19-4-2-1-3-5-19/h1-14,21H,(H2,26,27,28,29)
InChIKeyKMBVVBWICBOMHY-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 N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 3751771) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-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(c1ccc(Cl)cc1)N2)c1ccccc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is KMBVVBWICBOMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2S/c24-17-10-6-15(7-11-17)20-14-21(16-8-12-18(25)13-9-16)30-23(26-20)27-22(28-30)29-33(31,32)19-4-2-1-3-5-19/h1-14,21H,(H2,26,27,28,29).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-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 N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3751771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).