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

C22H18FN7O4 — CID 27374884

IUPAC6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)c(OC)c1
InChIInChI=1S/C22H18FN7O4/c1-32-15-6-7-16(17(9-15)33-2)20-25-18(34-27-20)11-29-12-24-21-19(22(29)31)26-28-30(21)10-13-4-3-5-14(23)8-13/h3-9,12H,10-11H2,1-2H3
InChIKeySNKQGGGNXJNCKQ-UHFFFAOYSA-N
MW463.43 g/mol
LogP2.29
Rot. Bonds7

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

6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 27374884) has the molecular formula C22H18FN7O4 and a molecular weight of 463.43 g/mol. Its IUPAC name is 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID27374884
Molecular FormulaC22H18FN7O4
Molecular Weight463.43 g/mol
Exact Mass463.14
IUPAC Name6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)c(OC)c1
InChIInChI=1S/C22H18FN7O4/c1-32-15-6-7-16(17(9-15)33-2)20-25-18(34-27-20)11-29-12-24-21-19(22(29)31)26-28-30(21)10-13-4-3-5-14(23)8-13/h3-9,12H,10-11H2,1-2H3
InChIKeySNKQGGGNXJNCKQ-UHFFFAOYSA-N
XLogP2.29
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 27374884) is 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)c(OC)c1.
What is the InChIKey of 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SNKQGGGNXJNCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O4/c1-32-15-6-7-16(17(9-15)33-2)20-25-18(34-27-20)11-29-12-24-21-19(22(29)31)26-28-30(21)10-13-4-3-5-14(23)8-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 463.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27374884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).