3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

C21H16FN7O3 — CID 27374874

IUPAC3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc1
InChIInChI=1S/C21H16FN7O3/c1-31-16-7-5-14(6-8-16)19-24-17(32-26-19)11-28-12-23-20-18(21(28)30)25-27-29(20)10-13-3-2-4-15(22)9-13/h2-9,12H,10-11H2,1H3
InChIKeyYSBFHGDHUUEIFQ-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.28
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 27374874) has the molecular formula C21H16FN7O3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID27374874
Molecular FormulaC21H16FN7O3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc1
InChIInChI=1S/C21H16FN7O3/c1-31-16-7-5-14(6-8-16)19-24-17(32-26-19)11-28-12-23-20-18(21(28)30)25-27-29(20)10-13-3-2-4-15(22)9-13/h2-9,12H,10-11H2,1H3
InChIKeyYSBFHGDHUUEIFQ-UHFFFAOYSA-N
XLogP2.28
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 27374874) is 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YSBFHGDHUUEIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O3/c1-31-16-7-5-14(6-8-16)19-24-17(32-26-19)11-28-12-23-20-18(21(28)30)25-27-29(20)10-13-3-2-4-15(22)9-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 433.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27374874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).