ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate

C16H21N3O2 — CID 79482306

IUPACethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)C(c1nc(C(C)C)n[nH]1)c1ccccc1C
InChIInChI=1S/C16H21N3O2/c1-5-21-16(20)13(12-9-7-6-8-11(12)4)15-17-14(10(2)3)18-19-15/h6-10,13H,5H2,1-4H3,(H,17,18,19)
InChIKeyCTDYMYTYLUIXGQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.93
Rot. Bonds5

About ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate

ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 79482306) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID79482306
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)C(c1nc(C(C)C)n[nH]1)c1ccccc1C
InChIInChI=1S/C16H21N3O2/c1-5-21-16(20)13(12-9-7-6-8-11(12)4)15-17-14(10(2)3)18-19-15/h6-10,13H,5H2,1-4H3,(H,17,18,19)
InChIKeyCTDYMYTYLUIXGQ-UHFFFAOYSA-N
XLogP2.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate with MolForge

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Related Compounds

ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79474304
ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79475263
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate
CID 104605814
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474223
ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167960043
5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole
CID 82986844
ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate
CID 79482666
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (CID 79482306) is ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)C(c1nc(C(C)C)n[nH]1)c1ccccc1C.
What is the InChIKey of ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is CTDYMYTYLUIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-21-16(20)13(12-9-7-6-8-11(12)4)15-17-14(10(2)3)18-19-15/h6-10,13H,5H2,1-4H3,(H,17,18,19).
What are the key properties of ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 287.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 79482306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).