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

C20H13F2N7O2 — CID 50787136

IUPAC3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H13F2N7O2/c21-14-5-1-12(2-6-14)9-29-19-17(25-27-29)20(30)28(11-23-19)10-16-24-18(26-31-16)13-3-7-15(22)8-4-13/h1-8,11H,9-10H2
InChIKeyZILLYAMFNQMADN-UHFFFAOYSA-N
MW421.37 g/mol
LogP2.41
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 50787136) has the molecular formula C20H13F2N7O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID50787136
Molecular FormulaC20H13F2N7O2
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H13F2N7O2/c21-14-5-1-12(2-6-14)9-29-19-17(25-27-29)20(30)28(11-23-19)10-16-24-18(26-31-16)13-3-7-15(22)8-4-13/h1-8,11H,9-10H2
InChIKeyZILLYAMFNQMADN-UHFFFAOYSA-N
XLogP2.41
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-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-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 50787136) is 3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZILLYAMFNQMADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O2/c21-14-5-1-12(2-6-14)9-29-19-17(25-27-29)20(30)28(11-23-19)10-16-24-18(26-31-16)13-3-7-15(22)8-4-13/h1-8,11H,9-10H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 421.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50787136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).