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

C22H14FN5O2S — CID 141287756

IUPAC5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H14FN5O2S/c23-15-11-13-18(14-12-15)31(30)22-24-20-19(21(29)27(22)16-7-3-1-4-8-16)25-26-28(20)17-9-5-2-6-10-17/h1-14H
InChIKeyXYOALZGHABJRQU-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.27
Rot. Bonds4

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

5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287756) has the molecular formula C22H14FN5O2S and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287756
Molecular FormulaC22H14FN5O2S
Molecular Weight431.45 g/mol
Exact Mass431.09
IUPAC Name5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H14FN5O2S/c23-15-11-13-18(14-12-15)31(30)22-24-20-19(21(29)27(22)16-7-3-1-4-8-16)25-26-28(20)17-9-5-2-6-10-17/h1-14H
InChIKeyXYOALZGHABJRQU-UHFFFAOYSA-N
XLogP3.27
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one (CID 141287756) is 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2nc(S(=O)c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XYOALZGHABJRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O2S/c23-15-11-13-18(14-12-15)31(30)22-24-20-19(21(29)27(22)16-7-3-1-4-8-16)25-26-28(20)17-9-5-2-6-10-17/h1-14H.
What are the key properties of 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 431.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfinyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).