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

C12H13N3O2 — CID 106676925

IUPACethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)C(c1ccccc1)n1cncn1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11(15-9-13-8-14-15)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3
InChIKeyMEDSAEYPGBNPTH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.43
Rot. Bonds4

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

ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate (PubChem CID 106676925) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
PubChem CID106676925
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)C(c1ccccc1)n1cncn1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11(15-9-13-8-14-15)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3
InChIKeyMEDSAEYPGBNPTH-UHFFFAOYSA-N
XLogP1.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-N,N-di(propan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 20564384
ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
CID 106676929
ethyl 2-[3-(methylcarbamoyl)pyrazol-1-yl]-2-phenylacetate
CID 106676949
propyl 2-phenyl-2-pyrazol-1-ylacetate
CID 75417530
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
(3R)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 40573311
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylacetate
CID 106676934
1-(2-ethyl-1-phenylbutyl)-1,2,4-triazole
CID 140995716
ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate
CID 117369882
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate
CID 12581035
ethyl (2R)-2-(3,5-diiodo-4-oxo-1-pyridinyl)-2-phenylacetate
CID 92643637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate (CID 106676925) is ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate is CCOC(=O)C(c1ccccc1)n1cncn1.
What is the InChIKey of ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate?
The InChIKey is MEDSAEYPGBNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)11(15-9-13-8-14-15)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate?
ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate has a molecular weight of 231.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 106676925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).