1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride

C17H15Cl2N3O — CID 10472909

IUPAC1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
SMILESCl.Clc1ccc(C2(Cn3cncn3)OCc3ccccc32)cc1
InChIInChI=1S/C17H14ClN3O.ClH/c18-15-7-5-14(6-8-15)17(10-21-12-19-11-20-21)16-4-2-1-3-13(16)9-22-17;/h1-8,11-12H,9-10H2;1H
InChIKeyXAWDVUJGIJEFOH-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.83
Rot. Bonds3

About 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride

1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride (PubChem CID 10472909) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
PubChem CID10472909
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
SMILESCl.Clc1ccc(C2(Cn3cncn3)OCc3ccccc32)cc1
InChIInChI=1S/C17H14ClN3O.ClH/c18-15-7-5-14(6-8-15)17(10-21-12-19-11-20-21)16-4-2-1-3-13(16)9-22-17;/h1-8,11-12H,9-10H2;1H
InChIKeyXAWDVUJGIJEFOH-UHFFFAOYSA-N
XLogP3.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride?
The IUPAC name of 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride (CID 10472909) is 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride is Cl.Clc1ccc(C2(Cn3cncn3)OCc3ccccc32)cc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride?
The InChIKey is XAWDVUJGIJEFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O.ClH/c18-15-7-5-14(6-8-15)17(10-21-12-19-11-20-21)16-4-2-1-3-13(16)9-22-17;/h1-8,11-12H,9-10H2;1H.
What are the key properties of 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride?
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride has a molecular weight of 348.23 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 10472909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).