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

C22H13ClFN5O2S — CID 141287758

IUPAC3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3cccc(Cl)c3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H13ClFN5O2S/c23-14-5-4-8-17(13-14)29-20-19(26-27-29)21(30)28(16-6-2-1-3-7-16)22(25-20)32(31)18-11-9-15(24)10-12-18/h1-13H
InChIKeyYJFPNPLSJPNXFL-UHFFFAOYSA-N
MW465.90 g/mol
LogP3.93
Rot. Bonds4

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

3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287758) has the molecular formula C22H13ClFN5O2S and a molecular weight of 465.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287758
Molecular FormulaC22H13ClFN5O2S
Molecular Weight465.90 g/mol
Exact Mass465.05
IUPAC Name3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3cccc(Cl)c3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H13ClFN5O2S/c23-14-5-4-8-17(13-14)29-20-19(26-27-29)21(30)28(16-6-2-1-3-7-16)22(25-20)32(31)18-11-9-15(24)10-12-18/h1-13H
InChIKeyYJFPNPLSJPNXFL-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 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 141287758) is 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3cccc(Cl)c3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YJFPNPLSJPNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O2S/c23-14-5-4-8-17(13-14)29-20-19(26-27-29)21(30)28(16-6-2-1-3-7-16)22(25-20)32(31)18-11-9-15(24)10-12-18/h1-13H.
What are the key properties of 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-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 3-(3-chlorophenyl)-5-(4-fluorophenyl)sulfinyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).