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

C21H16FN7O3 — CID 45499211

IUPAC3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-c1noc(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)n1
InChIInChI=1S/C21H16FN7O3/c1-31-16-5-3-2-4-15(16)19-24-17(32-26-19)11-28-12-23-20-18(21(28)30)25-27-29(20)10-13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyUZDMGGCGKVSNCF-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.28
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 45499211) has the molecular formula C21H16FN7O3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID45499211
Molecular FormulaC21H16FN7O3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-c1noc(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)n1
InChIInChI=1S/C21H16FN7O3/c1-31-16-5-3-2-4-15(16)19-24-17(32-26-19)11-28-12-23-20-18(21(28)30)25-27-29(20)10-13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyUZDMGGCGKVSNCF-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 45499211) is 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccccc1-c1noc(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)n1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UZDMGGCGKVSNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O3/c1-31-16-5-3-2-4-15(16)19-24-17(32-26-19)11-28-12-23-20-18(21(28)30)25-27-29(20)10-13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6-[[3-(2-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-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 45499211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).