(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate

C14H15N3O4 — CID 55479151

IUPAC(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
SMILESCC(C)OC(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H15N3O4/c1-10(2)21-13(18)7-20-14(19)11-3-5-12(6-4-11)17-9-15-8-16-17/h3-6,8-10H,7H2,1-2H3
InChIKeyFQVGQZDSMYFOHH-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.38
Rot. Bonds5

About (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate

(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 55479151) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID55479151
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
SMILESCC(C)OC(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H15N3O4/c1-10(2)21-13(18)7-20-14(19)11-3-5-12(6-4-11)17-9-15-8-16-17/h3-6,8-10H,7H2,1-2H3
InChIKeyFQVGQZDSMYFOHH-UHFFFAOYSA-N
XLogP1.38
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490700
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55473542
propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
CID 51256987
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377471
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377488
(2-oxo-2-propan-2-yloxyethyl) 4-acetamidobenzoate
CID 27011161
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490663
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483558
N-(2-methylpropyl)-N-propan-2-yl-4-(1,2,4-triazol-1-yl)benzamide
CID 23588515
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate (CID 55479151) is (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate is CC(C)OC(=O)COC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is FQVGQZDSMYFOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10(2)21-13(18)7-20-14(19)11-3-5-12(6-4-11)17-9-15-8-16-17/h3-6,8-10H,7H2,1-2H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate?
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 289.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 55479151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).