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

C16H21N3O3 — CID 3617290

IUPACethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C16H21N3O3/c1-5-22-15(20)10-18-16(21)19(12(4)17-18)14-8-6-13(7-9-14)11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyPMGXXOLRKSEWCU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.03
Rot. Bonds5

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

ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 3617290) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate
PubChem CID3617290
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C16H21N3O3/c1-5-22-15(20)10-18-16(21)19(12(4)17-18)14-8-6-13(7-9-14)11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyPMGXXOLRKSEWCU-UHFFFAOYSA-N
XLogP2.03
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate (CID 3617290) is ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is PMGXXOLRKSEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-5-22-15(20)10-18-16(21)19(12(4)17-18)14-8-6-13(7-9-14)11(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 3617290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).