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

C23H20FN7O3 — CID 45499208

IUPAC3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1
InChIInChI=1S/C23H20FN7O3/c1-14(2)33-18-9-5-16(6-10-18)21-26-19(34-28-21)12-30-13-25-22-20(23(30)32)27-29-31(22)11-15-3-7-17(24)8-4-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyGUQZTLXKQDNZAU-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.06
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 45499208) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID45499208
Molecular FormulaC23H20FN7O3
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1
InChIInChI=1S/C23H20FN7O3/c1-14(2)33-18-9-5-16(6-10-18)21-26-19(34-28-21)12-30-13-25-22-20(23(30)32)27-29-31(22)11-15-3-7-17(24)8-4-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyGUQZTLXKQDNZAU-UHFFFAOYSA-N
XLogP3.06
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 45499208) is 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is CC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GUQZTLXKQDNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-14(2)33-18-9-5-16(6-10-18)21-26-19(34-28-21)12-30-13-25-22-20(23(30)32)27-29-31(22)11-15-3-7-17(24)8-4-15/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 461.46 g/mol, XLogP of 3.06, 7 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-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 45499208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).