1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone

C23H20N6O4 — CID 24774170

IUPAC1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2OC(c3c(-c4cnn(-c5ccccc5)n4)noc3C)=NN2C(C)=O)cc1
InChIInChI=1S/C23H20N6O4/c1-14-20(21(27-33-14)19-13-24-29(25-19)17-7-5-4-6-8-17)22-26-28(15(2)30)23(32-22)16-9-11-18(31-3)12-10-16/h4-13,23H,1-3H3
InChIKeyCLJPDKGXZDRATO-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.48
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 24774170) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID24774170
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2OC(c3c(-c4cnn(-c5ccccc5)n4)noc3C)=NN2C(C)=O)cc1
InChIInChI=1S/C23H20N6O4/c1-14-20(21(27-33-14)19-13-24-29(25-19)17-7-5-4-6-8-17)22-26-28(15(2)30)23(32-22)16-9-11-18(31-3)12-10-16/h4-13,23H,1-3H3
InChIKeyCLJPDKGXZDRATO-UHFFFAOYSA-N
XLogP3.48
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 24774170) is 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(C2OC(c3c(-c4cnn(-c5ccccc5)n4)noc3C)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is CLJPDKGXZDRATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-14-20(21(27-33-14)19-13-24-29(25-19)17-7-5-4-6-8-17)22-26-28(15(2)30)23(32-22)16-9-11-18(31-3)12-10-16/h4-13,23H,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 444.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-5-[5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazol-4-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 24774170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).