ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate

C13H14BrN3O3 — CID 46398052

IUPACethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O3/c1-2-19-13(18)7-11-15-12(17-16-11)8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyIMSAAVCUFXFXCH-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate (PubChem CID 46398052) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate
PubChem CID46398052
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Nameethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O3/c1-2-19-13(18)7-11-15-12(17-16-11)8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyIMSAAVCUFXFXCH-UHFFFAOYSA-N
XLogP2.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693306
ethyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]acetate
CID 11953523
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766
ethyl 2-(5-bromo-2H-indazol-3-yl)acetate
CID 54553122
ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885387
ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264362
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264437
ethyl 2-(4-aminopyrimidin-2-yl)acetate
CID 133058432
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate (CID 46398052) is ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1n[nH]c(COc2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate?
The InChIKey is IMSAAVCUFXFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-2-19-13(18)7-11-15-12(17-16-11)8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate has a molecular weight of 340.18 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 46398052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).