ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

C15H19N3O3 — CID 4252441

IUPACethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2c(C)cccc2C)c1=O
InChIInChI=1S/C15H19N3O3/c1-5-21-13(19)9-17-15(20)18(12(4)16-17)14-10(2)7-6-8-11(14)3/h6-8H,5,9H2,1-4H3
InChIKeyQZSDGNQNBGTETF-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.52
Rot. Bonds4

About ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 4252441) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID4252441
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2c(C)cccc2C)c1=O
InChIInChI=1S/C15H19N3O3/c1-5-21-13(19)9-17-15(20)18(12(4)16-17)14-10(2)7-6-8-11(14)3/h6-8H,5,9H2,1-4H3
InChIKeyQZSDGNQNBGTETF-UHFFFAOYSA-N
XLogP1.52
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 4252441) is ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2c(C)cccc2C)c1=O.
What is the InChIKey of ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is QZSDGNQNBGTETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-5-21-13(19)9-17-15(20)18(12(4)16-17)14-10(2)7-6-8-11(14)3/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 289.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 4252441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).