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

C22H13ClFN5O2S — CID 141287770

IUPAC6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClFN5O2S/c23-14-6-10-16(11-7-14)28-21(30)19-20(29(27-26-19)17-4-2-1-3-5-17)25-22(28)32(31)18-12-8-15(24)9-13-18/h1-13H
InChIKeyYOZNKMQCWSNURE-UHFFFAOYSA-N
MW465.90 g/mol
LogP3.93
Rot. Bonds4

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

6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287770) has the molecular formula C22H13ClFN5O2S and a molecular weight of 465.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287770
Molecular FormulaC22H13ClFN5O2S
Molecular Weight465.90 g/mol
Exact Mass465.05
IUPAC Name6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClFN5O2S/c23-14-6-10-16(11-7-14)28-21(30)19-20(29(27-26-19)17-4-2-1-3-5-17)25-22(28)32(31)18-12-8-15(24)9-13-18/h1-13H
InChIKeyYOZNKMQCWSNURE-UHFFFAOYSA-N
XLogP3.93
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 141287770) is 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YOZNKMQCWSNURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O2S/c23-14-6-10-16(11-7-14)28-21(30)19-20(29(27-26-19)17-4-2-1-3-5-17)25-22(28)32(31)18-12-8-15(24)9-13-18/h1-13H.
What are the key properties of 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 465.90 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).