ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate

C12H11BrFN3O2 — CID 169401842

IUPACethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)c(C)c1F
InChIInChI=1S/C12H11BrFN3O2/c1-3-19-12(18)11-10(15-17-16-11)7-4-5-8(13)6(2)9(7)14/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeyORJKBIOQXQBCAV-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.86
Rot. Bonds3

About ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401842) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
PubChem CID169401842
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Nameethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)c(C)c1F
InChIInChI=1S/C12H11BrFN3O2/c1-3-19-12(18)11-10(15-17-16-11)7-4-5-8(13)6(2)9(7)14/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeyORJKBIOQXQBCAV-UHFFFAOYSA-N
XLogP2.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate
CID 169401448
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401234
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate (CID 169401842) is ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(Br)c(C)c1F.
What is the InChIKey of ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is ORJKBIOQXQBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-3-19-12(18)11-10(15-17-16-11)7-4-5-8(13)6(2)9(7)14/h4-5H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 328.14 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).