ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate

C12H11BrFN3O2 — CID 63382372

IUPACethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(F)ccc2Br)n(C)n1
InChIInChI=1S/C12H11BrFN3O2/c1-3-19-12(18)10-15-11(17(2)16-10)8-6-7(14)4-5-9(8)13/h4-6H,3H2,1-2H3
InChIKeyRSQLHEGZHLXFJO-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.56
Rot. Bonds3

About ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382372) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382372
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Nameethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(F)ccc2Br)n(C)n1
InChIInChI=1S/C12H11BrFN3O2/c1-3-19-12(18)10-15-11(17(2)16-10)8-6-7(14)4-5-9(8)13/h4-6H,3H2,1-2H3
InChIKeyRSQLHEGZHLXFJO-UHFFFAOYSA-N
XLogP2.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 5-(2-methoxy-3-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55184011
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382531
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382372) is ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cc(F)ccc2Br)n(C)n1.
What is the InChIKey of ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is RSQLHEGZHLXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-3-19-12(18)10-15-11(17(2)16-10)8-6-7(14)4-5-9(8)13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 328.14 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).