ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate

C12H10Br2FN3O2 — CID 169401838

IUPACethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)c(F)c1CBr
InChIInChI=1S/C12H10Br2FN3O2/c1-2-20-12(19)11-10(16-18-17-11)6-3-4-8(14)9(15)7(6)5-13/h3-4H,2,5H2,1H3,(H,16,17,18)
InChIKeyAIJLHRLBHSABPN-UHFFFAOYSA-N
MW407.04 g/mol
LogP3.44
Rot. Bonds4

About ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate (PubChem CID 169401838) has the molecular formula C12H10Br2FN3O2 and a molecular weight of 407.04 g/mol. Its IUPAC name is ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
PubChem CID169401838
Molecular FormulaC12H10Br2FN3O2
Molecular Weight407.04 g/mol
Exact Mass404.91
IUPAC Nameethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)c(F)c1CBr
InChIInChI=1S/C12H10Br2FN3O2/c1-2-20-12(19)11-10(16-18-17-11)6-3-4-8(14)9(15)7(6)5-13/h3-4H,2,5H2,1H3,(H,16,17,18)
InChIKeyAIJLHRLBHSABPN-UHFFFAOYSA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.04
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate (CID 169401838) is ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(Br)c(F)c1CBr.
What is the InChIKey of ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate?
The InChIKey is AIJLHRLBHSABPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FN3O2/c1-2-20-12(19)11-10(16-18-17-11)6-3-4-8(14)9(15)7(6)5-13/h3-4H,2,5H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate has a molecular weight of 407.04 g/mol, XLogP of 3.44, 4 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-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).