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

C20H12FN7O4 — CID 50786912

IUPAC6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H12FN7O4/c21-12-2-4-13(5-3-12)28-19-17(24-26-28)20(29)27(9-22-19)8-16-23-18(25-32-16)11-1-6-14-15(7-11)31-10-30-14/h1-7,9H,8,10H2
InChIKeyZGLVWKBUTIPEJW-UHFFFAOYSA-N
MW433.36 g/mol
LogP1.94
Rot. Bonds4

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

6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 50786912) has the molecular formula C20H12FN7O4 and a molecular weight of 433.36 g/mol. Its IUPAC name is 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID50786912
Molecular FormulaC20H12FN7O4
Molecular Weight433.36 g/mol
Exact Mass433.09
IUPAC Name6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H12FN7O4/c21-12-2-4-13(5-3-12)28-19-17(24-26-28)20(29)27(9-22-19)8-16-23-18(25-32-16)11-1-6-14-15(7-11)31-10-30-14/h1-7,9H,8,10H2
InChIKeyZGLVWKBUTIPEJW-UHFFFAOYSA-N
XLogP1.94
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786879
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-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787136
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-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787069
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 51106016
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869612
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
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
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
6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111174

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 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) is 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZGLVWKBUTIPEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN7O4/c21-12-2-4-13(5-3-12)28-19-17(24-26-28)20(29)27(9-22-19)8-16-23-18(25-32-16)11-1-6-14-15(7-11)31-10-30-14/h1-7,9H,8,10H2.
What are the key properties of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 433.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50786912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).