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

C17H23N3O3 — CID 1487796

IUPACethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C17H23N3O3/c1-6-23-15(21)11-19-16(22)20(12(2)18-19)14-9-7-13(8-10-14)17(3,4)5/h7-10H,6,11H2,1-5H3
InChIKeySCEJZQBPMAYKEW-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.20
Rot. Bonds4

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

ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 1487796) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID1487796
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C17H23N3O3/c1-6-23-15(21)11-19-16(22)20(12(2)18-19)14-9-7-13(8-10-14)17(3,4)5/h7-10H,6,11H2,1-5H3
InChIKeySCEJZQBPMAYKEW-UHFFFAOYSA-N
XLogP2.20
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(4-fluorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate
CID 1482012
ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4252441
ethyl 2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 3617290
2-(cyclopropylmethyl)-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473425
ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1473435
ethyl 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate
CID 1473442
4-(4-Tert-butylphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 172446812
methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoate
CID 3699470
Methyl 1-(2-fluoro-4-methylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylate
CID 117764726
1-(2-Fluoro-4-methylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 153951671
2-Benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one
CID 71652651
2-Acetyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one
CID 71652654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 1487796) is ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is SCEJZQBPMAYKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-6-23-15(21)11-19-16(22)20(12(2)18-19)14-9-7-13(8-10-14)17(3,4)5/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 1487796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).