1-benzyl-4-[(4-phenylphenoxy)methyl]triazole

C22H19N3O — CID 54768667

IUPAC1-benzyl-4-[(4-phenylphenoxy)methyl]triazole
SMILESc1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C22H19N3O/c1-3-7-18(8-4-1)15-25-16-21(23-24-25)17-26-22-13-11-20(12-14-22)19-9-5-2-6-10-19/h1-14,16H,15,17H2
InChIKeyLEQNFXZGSBIFNT-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.57
Rot. Bonds6

About 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole

1-benzyl-4-[(4-phenylphenoxy)methyl]triazole (PubChem CID 54768667) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(4-phenylphenoxy)methyl]triazole
PubChem CID54768667
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name1-benzyl-4-[(4-phenylphenoxy)methyl]triazole
SMILESc1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C22H19N3O/c1-3-7-18(8-4-1)15-25-16-21(23-24-25)17-26-22-13-11-20(12-14-22)19-9-5-2-6-10-19/h1-14,16H,15,17H2
InChIKeyLEQNFXZGSBIFNT-UHFFFAOYSA-N
XLogP4.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole?
The IUPAC name of 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole (CID 54768667) is 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole?
The canonical SMILES for 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole is c1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole?
The InChIKey is LEQNFXZGSBIFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-3-7-18(8-4-1)15-25-16-21(23-24-25)17-26-22-13-11-20(12-14-22)19-9-5-2-6-10-19/h1-14,16H,15,17H2.
What are the key properties of 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole?
1-benzyl-4-[(4-phenylphenoxy)methyl]triazole has a molecular weight of 341.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-phenylphenoxy)methyl]triazole is sourced from PubChem (CID 54768667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).