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

C22H12Cl2FN5O2S — CID 141287776

IUPAC6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H12Cl2FN5O2S/c23-13-4-8-16(9-5-13)30-20-19(27-28-30)21(31)29(17-3-1-2-14(24)12-17)22(26-20)33(32)18-10-6-15(25)7-11-18/h1-12H
InChIKeyCAZAOGZRCHCIHZ-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.58
Rot. Bonds4

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

6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287776) has the molecular formula C22H12Cl2FN5O2S and a molecular weight of 500.34 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287776
Molecular FormulaC22H12Cl2FN5O2S
Molecular Weight500.34 g/mol
Exact Mass499.01
IUPAC Name6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H12Cl2FN5O2S/c23-13-4-8-16(9-5-13)30-20-19(27-28-30)21(31)29(17-3-1-2-14(24)12-17)22(26-20)33(32)18-10-6-15(25)7-11-18/h1-12H
InChIKeyCAZAOGZRCHCIHZ-UHFFFAOYSA-N
XLogP4.58
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one (CID 141287776) is 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(Cl)cc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CAZAOGZRCHCIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2FN5O2S/c23-13-4-8-16(9-5-13)30-20-19(27-28-30)21(31)29(17-3-1-2-14(24)12-17)22(26-20)33(32)18-10-6-15(25)7-11-18/h1-12H.
What are the key properties of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one?
6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 500.34 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)sulfinyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).