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

C15H19N3O2 — CID 79474304

IUPACethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)C(c1ccccc1)c1nc(C(C)C)n[nH]1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)12(11-8-6-5-7-9-11)14-16-13(10(2)3)17-18-14/h5-10,12H,4H2,1-3H3,(H,16,17,18)
InChIKeyUQIFHBRPMLMQEG-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.62
Rot. Bonds5

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

ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 79474304) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID79474304
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)C(c1ccccc1)c1nc(C(C)C)n[nH]1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)12(11-8-6-5-7-9-11)14-16-13(10(2)3)17-18-14/h5-10,12H,4H2,1-3H3,(H,16,17,18)
InChIKeyUQIFHBRPMLMQEG-UHFFFAOYSA-N
XLogP2.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79482306
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474223
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
CID 79472734
ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474615
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79475263
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (CID 79474304) is ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)C(c1ccccc1)c1nc(C(C)C)n[nH]1.
What is the InChIKey of ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is UQIFHBRPMLMQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-15(19)12(11-8-6-5-7-9-11)14-16-13(10(2)3)17-18-14/h5-10,12H,4H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 273.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 79474304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).