5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C12H14N2O4 — CID 2731143

IUPAC5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C)n2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4/c1-7-13-12(14-18-7)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1-4H3
InChIKeyFYJLFBNDWNPQQB-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.07
Rot. Bonds4

About 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 2731143) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID2731143
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C)n2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4/c1-7-13-12(14-18-7)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1-4H3
InChIKeyFYJLFBNDWNPQQB-UHFFFAOYSA-N
XLogP2.07
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 2731143) is 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(C)n2)cc(OC)c1OC.
What is the InChIKey of 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is FYJLFBNDWNPQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-13-12(14-18-7)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1-4H3.
What are the key properties of 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 250.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2731143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).