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

C22H12Cl2FN5OS — CID 141287755

IUPAC3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc(Sc2ccc(F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H12Cl2FN5OS/c23-13-1-7-16(8-2-13)29-21(31)19-20(26-22(29)32-18-11-5-15(25)6-12-18)30(28-27-19)17-9-3-14(24)4-10-17/h1-12H
InChIKeyPXBGYADMVZCIRV-UHFFFAOYSA-N
MW484.34 g/mol
LogP5.56
Rot. Bonds4

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

3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287755) has the molecular formula C22H12Cl2FN5OS and a molecular weight of 484.34 g/mol. Its IUPAC name is 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287755
Molecular FormulaC22H12Cl2FN5OS
Molecular Weight484.34 g/mol
Exact Mass483.01
IUPAC Name3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc(Sc2ccc(F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H12Cl2FN5OS/c23-13-1-7-16(8-2-13)29-21(31)19-20(26-22(29)32-18-11-5-15(25)6-12-18)30(28-27-19)17-9-3-14(24)4-10-17/h1-12H
InChIKeyPXBGYADMVZCIRV-UHFFFAOYSA-N
XLogP5.56
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one (CID 141287755) is 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(Cl)cc3)c2nc(Sc2ccc(F)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PXBGYADMVZCIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2FN5OS/c23-13-1-7-16(8-2-13)29-21(31)19-20(26-22(29)32-18-11-5-15(25)6-12-18)30(28-27-19)17-9-3-14(24)4-10-17/h1-12H.
What are the key properties of 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one?
3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 484.34 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-chlorophenyl)-5-(4-fluorophenyl)sulfanyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).