1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C9H5BrF3N3O2 — CID 62580536

IUPAC1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2ccc(Br)o2)nn1)C(F)(F)F
InChIInChI=1S/C9H5BrF3N3O2/c10-7-2-1-5(18-7)3-16-4-6(14-15-16)8(17)9(11,12)13/h1-2,4H,3H2
InChIKeyOLWICJOMFDZORD-UHFFFAOYSA-N
MW324.06 g/mol
LogP2.43
Rot. Bonds3

About 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580536) has the molecular formula C9H5BrF3N3O2 and a molecular weight of 324.06 g/mol. Its IUPAC name is 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580536
Molecular FormulaC9H5BrF3N3O2
Molecular Weight324.06 g/mol
Exact Mass322.95
IUPAC Name1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2ccc(Br)o2)nn1)C(F)(F)F
InChIInChI=1S/C9H5BrF3N3O2/c10-7-2-1-5(18-7)3-16-4-6(14-15-16)8(17)9(11,12)13/h1-2,4H,3H2
InChIKeyOLWICJOMFDZORD-UHFFFAOYSA-N
XLogP2.43
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580536) is 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2ccc(Br)o2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is OLWICJOMFDZORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O2/c10-7-2-1-5(18-7)3-16-4-6(14-15-16)8(17)9(11,12)13/h1-2,4H,3H2.
What are the key properties of 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 324.06 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).