ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate

C6H6BrFN4O4 — CID 103098310

IUPACethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C6H6BrFN4O4/c1-2-16-4(13)3(8)11-5(7)9-6(10-11)12(14)15/h3H,2H2,1H3
InChIKeyZMFWTLRJTNTENE-UHFFFAOYSA-N
MW297.04 g/mol
LogP0.98
Rot. Bonds4

About ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate

ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate (PubChem CID 103098310) has the molecular formula C6H6BrFN4O4 and a molecular weight of 297.04 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
PubChem CID103098310
Molecular FormulaC6H6BrFN4O4
Molecular Weight297.04 g/mol
Exact Mass295.96
IUPAC Nameethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C6H6BrFN4O4/c1-2-16-4(13)3(8)11-5(7)9-6(10-11)12(14)15/h3H,2H2,1H3
InChIKeyZMFWTLRJTNTENE-UHFFFAOYSA-N
XLogP0.98
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.04
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate (CID 103098310) is ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate?
The InChIKey is ZMFWTLRJTNTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrFN4O4/c1-2-16-4(13)3(8)11-5(7)9-6(10-11)12(14)15/h3H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate?
ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate has a molecular weight of 297.04 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 103098310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).