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

C21H14F3N7O3 — CID 50787069

IUPAC3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)cnc32)cc1
InChIInChI=1S/C21H14F3N7O3/c1-33-15-7-5-14(6-8-15)31-19-17(27-29-31)20(32)30(11-25-19)10-16-26-18(28-34-16)12-3-2-4-13(9-12)21(22,23)24/h2-9,11H,10H2,1H3
InChIKeyBEHGQRNVEAXRTD-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.10
Rot. Bonds5

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

3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 50787069) has the molecular formula C21H14F3N7O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID50787069
Molecular FormulaC21H14F3N7O3
Molecular Weight469.38 g/mol
Exact Mass469.11
IUPAC Name3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)cnc32)cc1
InChIInChI=1S/C21H14F3N7O3/c1-33-15-7-5-14(6-8-15)31-19-17(27-29-31)20(32)30(11-25-19)10-16-26-18(28-34-16)12-3-2-4-13(9-12)21(22,23)24/h2-9,11H,10H2,1H3
InChIKeyBEHGQRNVEAXRTD-UHFFFAOYSA-N
XLogP3.10
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 6622722
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 50787048
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
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
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
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
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
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865322
6-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 3245836

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 50787069) is 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)cnc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BEHGQRNVEAXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7O3/c1-33-15-7-5-14(6-8-15)31-19-17(27-29-31)20(32)30(11-25-19)10-16-26-18(28-34-16)12-3-2-4-13(9-12)21(22,23)24/h2-9,11H,10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 469.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50787069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).