5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole

C21H18BrFN6O4 — CID 166559811

IUPAC5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole
SMILESCCc1cc(Cn2ncnc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])on1
InChIInChI=1S/C21H18BrFN6O4/c1-3-15-8-16(33-27-15)10-28-20(25-11-26-28)17-5-4-14(23)7-18(17)12(2)32-19-6-13(22)9-24-21(19)29(30)31/h4-9,11-12H,3,10H2,1-2H3
InChIKeyHXBMHKAUJLRRRG-UHFFFAOYSA-N
MW517.32 g/mol
LogP4.89
Rot. Bonds8

About 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole

5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole (PubChem CID 166559811) has the molecular formula C21H18BrFN6O4 and a molecular weight of 517.32 g/mol. Its IUPAC name is 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole
PubChem CID166559811
Molecular FormulaC21H18BrFN6O4
Molecular Weight517.32 g/mol
Exact Mass516.06
IUPAC Name5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole
SMILESCCc1cc(Cn2ncnc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])on1
InChIInChI=1S/C21H18BrFN6O4/c1-3-15-8-16(33-27-15)10-28-20(25-11-26-28)17-5-4-14(23)7-18(17)12(2)32-19-6-13(22)9-24-21(19)29(30)31/h4-9,11-12H,3,10H2,1-2H3
InChIKeyHXBMHKAUJLRRRG-UHFFFAOYSA-N
XLogP4.89
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole?
The IUPAC name of 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole (CID 166559811) is 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole.
What is the SMILES notation for 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole?
The canonical SMILES for 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole is CCc1cc(Cn2ncnc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])on1.
What is the InChIKey of 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole?
The InChIKey is HXBMHKAUJLRRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN6O4/c1-3-15-8-16(33-27-15)10-28-20(25-11-26-28)17-5-4-14(23)7-18(17)12(2)32-19-6-13(22)9-24-21(19)29(30)31/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole?
5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole has a molecular weight of 517.32 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole is sourced from PubChem (CID 166559811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).