3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one

C22H13ClFN5O3S — CID 141287771

IUPAC3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc(S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H13ClFN5O3S/c23-14-6-10-17(11-7-14)29-20-19(26-27-29)21(30)28(16-4-2-1-3-5-16)22(25-20)33(31,32)18-12-8-15(24)9-13-18/h1-13H
InChIKeyXMFJSFVKOBOBAT-UHFFFAOYSA-N
MW481.90 g/mol
LogP3.59
Rot. Bonds4

About 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one

3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287771) has the molecular formula C22H13ClFN5O3S and a molecular weight of 481.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287771
Molecular FormulaC22H13ClFN5O3S
Molecular Weight481.90 g/mol
Exact Mass481.04
IUPAC Name3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc(S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H13ClFN5O3S/c23-14-6-10-17(11-7-14)29-20-19(26-27-29)21(30)28(16-4-2-1-3-5-16)22(25-20)33(31,32)18-12-8-15(24)9-13-18/h1-13H
InChIKeyXMFJSFVKOBOBAT-UHFFFAOYSA-N
XLogP3.59
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 141287771) is 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(Cl)cc3)c2nc(S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XMFJSFVKOBOBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O3S/c23-14-6-10-17(11-7-14)29-20-19(26-27-29)21(30)28(16-4-2-1-3-5-16)22(25-20)33(31,32)18-12-8-15(24)9-13-18/h1-13H.
What are the key properties of 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 481.90 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfonyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).