[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C21H21N3O3 — CID 55483961

IUPAC[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCCCc1ccc(C(=O)COC(=O)c2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-2-3-16-4-8-18(9-5-16)20(25)13-27-21(26)19-10-6-17(7-11-19)12-24-15-22-14-23-24/h4-11,14-15H,2-3,12-13H2,1H3
InChIKeyPHODKCJWKWHCFW-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.32
Rot. Bonds8

About [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 55483961) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID55483961
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCCCc1ccc(C(=O)COC(=O)c2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-2-3-16-4-8-18(9-5-16)20(25)13-27-21(26)19-10-6-17(7-11-19)12-24-15-22-14-23-24/h4-11,14-15H,2-3,12-13H2,1H3
InChIKeyPHODKCJWKWHCFW-UHFFFAOYSA-N
XLogP3.32
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141816
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380362
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158284
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158280
[2-oxo-2-(4-propylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 55314582
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 124738524
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55503704
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46684915

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 55483961) is [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is CCCc1ccc(C(=O)COC(=O)c2ccc(Cn3cncn3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is PHODKCJWKWHCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-3-16-4-8-18(9-5-16)20(25)13-27-21(26)19-10-6-17(7-11-19)12-24-15-22-14-23-24/h4-11,14-15H,2-3,12-13H2,1H3.
What are the key properties of [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 55483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).