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

C23H20FN7O5 — CID 45499320

IUPAC3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc(OC)c1OC
InChIInChI=1S/C23H20FN7O5/c1-33-16-8-14(9-17(34-2)20(16)35-3)21-26-18(36-28-21)11-30-12-25-22-19(23(30)32)27-29-31(22)10-13-5-4-6-15(24)7-13/h4-9,12H,10-11H2,1-3H3
InChIKeyMUZVTRLMADBOQT-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.30
Rot. Bonds8

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

3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 45499320) has the molecular formula C23H20FN7O5 and a molecular weight of 493.46 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID45499320
Molecular FormulaC23H20FN7O5
Molecular Weight493.46 g/mol
Exact Mass493.15
IUPAC Name3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc(OC)c1OC
InChIInChI=1S/C23H20FN7O5/c1-33-16-8-14(9-17(34-2)20(16)35-3)21-26-18(36-28-21)11-30-12-25-22-19(23(30)32)27-29-31(22)10-13-5-4-6-15(24)7-13/h4-9,12H,10-11H2,1-3H3
InChIKeyMUZVTRLMADBOQT-UHFFFAOYSA-N
XLogP2.30
TPSA132.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374874
3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499211
3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787136
3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27375738
3-[(3-chlorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499190
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
6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374854
3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869486
3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374214
3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786946
3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786879
3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499196

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 45499320) is 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is COc1cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc(OC)c1OC.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MUZVTRLMADBOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O5/c1-33-16-8-14(9-17(34-2)20(16)35-3)21-26-18(36-28-21)11-30-12-25-22-19(23(30)32)27-29-31(22)10-13-5-4-6-15(24)7-13/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 493.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 45499320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).