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

C20H14FN7O2 — CID 50786879

IUPAC3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(-c2noc(Cn3cnc4c(nnn4-c4ccc(F)cc4)c3=O)n2)c1
InChIInChI=1S/C20H14FN7O2/c1-12-3-2-4-13(9-12)18-23-16(30-25-18)10-27-11-22-19-17(20(27)29)24-26-28(19)15-7-5-14(21)6-8-15/h2-9,11H,10H2,1H3
InChIKeyJZUVZNINGBHCEQ-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.52
Rot. Bonds4

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

3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 50786879) has the molecular formula C20H14FN7O2 and a molecular weight of 403.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID50786879
Molecular FormulaC20H14FN7O2
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(-c2noc(Cn3cnc4c(nnn4-c4ccc(F)cc4)c3=O)n2)c1
InChIInChI=1S/C20H14FN7O2/c1-12-3-2-4-13(9-12)18-23-16(30-25-18)10-27-11-22-19-17(20(27)29)24-26-28(19)15-7-5-14(21)6-8-15/h2-9,11H,10H2,1H3
InChIKeyJZUVZNINGBHCEQ-UHFFFAOYSA-N
XLogP2.52
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 50786912
3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787069
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 51106016
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 50787048
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-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
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-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374874
3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 95921539
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
3-(3-methylphenyl)-6-(naphthalen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476241

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 50786879) is 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1cccc(-c2noc(Cn3cnc4c(nnn4-c4ccc(F)cc4)c3=O)n2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JZUVZNINGBHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O2/c1-12-3-2-4-13(9-12)18-23-16(30-25-18)10-27-11-22-19-17(20(27)29)24-26-28(19)15-7-5-14(21)6-8-15/h2-9,11H,10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 403.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50786879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).