1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole

C17H11F2N3O — CID 54561246

IUPAC1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole
SMILESFc1ccc(Cn2cncn2)c(F)c1-c1cc2ccccc2o1
InChIInChI=1S/C17H11F2N3O/c18-13-6-5-12(8-22-10-20-9-21-22)17(19)16(13)15-7-11-3-1-2-4-14(11)23-15/h1-7,9-10H,8H2
InChIKeyZQRREQQOMHTWSL-UHFFFAOYSA-N
MW311.29 g/mol
LogP4.02
Rot. Bonds3

About 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole

1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole (PubChem CID 54561246) has the molecular formula C17H11F2N3O and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole
PubChem CID54561246
Molecular FormulaC17H11F2N3O
Molecular Weight311.29 g/mol
Exact Mass311.09
IUPAC Name1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole
SMILESFc1ccc(Cn2cncn2)c(F)c1-c1cc2ccccc2o1
InChIInChI=1S/C17H11F2N3O/c18-13-6-5-12(8-22-10-20-9-21-22)17(19)16(13)15-7-11-3-1-2-4-14(11)23-15/h1-7,9-10H,8H2
InChIKeyZQRREQQOMHTWSL-UHFFFAOYSA-N
XLogP4.02
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole (CID 54561246) is 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole is Fc1ccc(Cn2cncn2)c(F)c1-c1cc2ccccc2o1.
What is the InChIKey of 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole?
The InChIKey is ZQRREQQOMHTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O/c18-13-6-5-12(8-22-10-20-9-21-22)17(19)16(13)15-7-11-3-1-2-4-14(11)23-15/h1-7,9-10H,8H2.
What are the key properties of 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole?
1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole has a molecular weight of 311.29 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 54561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).