ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

C13H14BrN3O2 — CID 79475263

IUPACethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1n[nH]c(C)n1)c1ccccc1Br
InChIInChI=1S/C13H14BrN3O2/c1-3-19-13(18)11(12-15-8(2)16-17-12)9-6-4-5-7-10(9)14/h4-7,11H,3H2,1-2H3,(H,15,16,17)
InChIKeyNGFCCWMLVPHEKL-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 79475263) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID79475263
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Nameethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1n[nH]c(C)n1)c1ccccc1Br
InChIInChI=1S/C13H14BrN3O2/c1-3-19-13(18)11(12-15-8(2)16-17-12)9-6-4-5-7-10(9)14/h4-7,11H,3H2,1-2H3,(H,15,16,17)
InChIKeyNGFCCWMLVPHEKL-UHFFFAOYSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474223
ethyl 2-(2-bromophenyl)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474505
ethyl 2-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79482306
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
CID 159333671
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79474304
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate
CID 104605814
ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 95142058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (CID 79475263) is ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1n[nH]c(C)n1)c1ccccc1Br.
What is the InChIKey of ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is NGFCCWMLVPHEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-3-19-13(18)11(12-15-8(2)16-17-12)9-6-4-5-7-10(9)14/h4-7,11H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 324.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79475263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).