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

C20H14BrN7O3 — CID 50787048

IUPAC6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)cc1
InChIInChI=1S/C20H14BrN7O3/c1-30-15-8-6-14(7-9-15)28-19-17(24-26-28)20(29)27(11-22-19)10-16-23-18(25-31-16)12-2-4-13(21)5-3-12/h2-9,11H,10H2,1H3
InChIKeyURMPMNKUINQJEZ-UHFFFAOYSA-N
MW480.28 g/mol
LogP2.85
Rot. Bonds5

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

6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 50787048) has the molecular formula C20H14BrN7O3 and a molecular weight of 480.28 g/mol. Its IUPAC name is 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID50787048
Molecular FormulaC20H14BrN7O3
Molecular Weight480.28 g/mol
Exact Mass479.03
IUPAC Name6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)cc1
InChIInChI=1S/C20H14BrN7O3/c1-30-15-8-6-14(7-9-15)28-19-17(24-26-28)20(29)27(11-22-19)10-16-23-18(25-31-16)12-2-4-13(21)5-3-12/h2-9,11H,10H2,1H3
InChIKeyURMPMNKUINQJEZ-UHFFFAOYSA-N
XLogP2.85
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786879
3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374874
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
1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 50838442
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 51106016
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
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-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787136
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
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
6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
CID 30759999

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (CID 50787048) is 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)cc1.
What is the InChIKey of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is URMPMNKUINQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN7O3/c1-30-15-8-6-14(7-9-15)28-19-17(24-26-28)20(29)27(11-22-19)10-16-23-18(25-31-16)12-2-4-13(21)5-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 480.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50787048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).