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

C15H19N3O2 — CID 79472734

IUPACethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccccc1)c1nncn1C(C)C
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13(12-8-6-5-7-9-12)14-17-16-10-18(14)11(2)3/h5-11,13H,4H2,1-3H3
InChIKeyKOQMVSRIILHJHV-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate (PubChem CID 79472734) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
PubChem CID79472734
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccccc1)c1nncn1C(C)C
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13(12-8-6-5-7-9-12)14-17-16-10-18(14)11(2)3/h5-11,13H,4H2,1-3H3
InChIKeyKOQMVSRIILHJHV-UHFFFAOYSA-N
XLogP2.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
CID 79482482
ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate
CID 79471553
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
ethyl 2-phenyl-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate
CID 79826968
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
CID 79472323
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79474304
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 119878813
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)acetate
CID 79472205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate (CID 79472734) is ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1ccccc1)c1nncn1C(C)C.
What is the InChIKey of ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate?
The InChIKey is KOQMVSRIILHJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-15(19)13(12-8-6-5-7-9-12)14-17-16-10-18(14)11(2)3/h5-11,13H,4H2,1-3H3.
What are the key properties of ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate?
ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate has a molecular weight of 273.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79472734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).