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

C22H13ClFN5OS — CID 141287779

IUPAC6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(Sc2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H13ClFN5OS/c23-14-5-4-8-17(13-14)28-21(30)19-20(29(27-26-19)16-6-2-1-3-7-16)25-22(28)31-18-11-9-15(24)10-12-18/h1-13H
InChIKeyRTHDRIOOOITYML-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.91
Rot. Bonds4

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

6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287779) has the molecular formula C22H13ClFN5OS and a molecular weight of 449.90 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287779
Molecular FormulaC22H13ClFN5OS
Molecular Weight449.90 g/mol
Exact Mass449.05
IUPAC Name6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(Sc2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H13ClFN5OS/c23-14-5-4-8-17(13-14)28-21(30)19-20(29(27-26-19)16-6-2-1-3-7-16)25-22(28)31-18-11-9-15(24)10-12-18/h1-13H
InChIKeyRTHDRIOOOITYML-UHFFFAOYSA-N
XLogP4.91
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 141287779) is 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2nc(Sc2ccc(F)cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RTHDRIOOOITYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5OS/c23-14-5-4-8-17(13-14)28-21(30)19-20(29(27-26-19)16-6-2-1-3-7-16)25-22(28)31-18-11-9-15(24)10-12-18/h1-13H.
What are the key properties of 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 449.90 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-(4-fluorophenyl)sulfanyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).