2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C15H16Br2FN3O3 — CID 163557665

IUPAC2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCOc1cc(-n2nc(CO)n(CC)c2=O)c(F)cc1C=C(Br)Br
InChIInChI=1S/C15H16Br2FN3O3/c1-3-20-14(8-22)19-21(15(20)23)11-7-12(24-4-2)9(5-10(11)18)6-13(16)17/h5-7,22H,3-4,8H2,1-2H3
InChIKeyFOMWRIDRIMIJBO-UHFFFAOYSA-N
MW465.12 g/mol
LogP3.17
Rot. Bonds6

About 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 163557665) has the molecular formula C15H16Br2FN3O3 and a molecular weight of 465.12 g/mol. Its IUPAC name is 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID163557665
Molecular FormulaC15H16Br2FN3O3
Molecular Weight465.12 g/mol
Exact Mass462.95
IUPAC Name2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCOc1cc(-n2nc(CO)n(CC)c2=O)c(F)cc1C=C(Br)Br
InChIInChI=1S/C15H16Br2FN3O3/c1-3-20-14(8-22)19-21(15(20)23)11-7-12(24-4-2)9(5-10(11)18)6-13(16)17/h5-7,22H,3-4,8H2,1-2H3
InChIKeyFOMWRIDRIMIJBO-UHFFFAOYSA-N
XLogP3.17
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.12
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 163557665) is 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCOc1cc(-n2nc(CO)n(CC)c2=O)c(F)cc1C=C(Br)Br.
What is the InChIKey of 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is FOMWRIDRIMIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2FN3O3/c1-3-20-14(8-22)19-21(15(20)23)11-7-12(24-4-2)9(5-10(11)18)6-13(16)17/h5-7,22H,3-4,8H2,1-2H3.
What are the key properties of 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 465.12 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dibromoethenyl)-5-ethoxy-2-fluorophenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163557665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).