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

C22H14FN5OS — CID 141287763

IUPAC5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(Sc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H14FN5OS/c23-15-11-13-18(14-12-15)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
InChIKeyFCJFULTXDIFQSK-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.26
Rot. Bonds4

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

5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 141287763) has the molecular formula C22H14FN5OS and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID141287763
Molecular FormulaC22H14FN5OS
Molecular Weight415.45 g/mol
Exact Mass415.09
IUPAC Name5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2nc(Sc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H14FN5OS/c23-15-11-13-18(14-12-15)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
InChIKeyFCJFULTXDIFQSK-UHFFFAOYSA-N
XLogP4.26
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one (CID 141287763) is 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2nc(Sc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FCJFULTXDIFQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5OS/c23-15-11-13-18(14-12-15)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)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one?
5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 415.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141287763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).