4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole

C31H24FN5O — CID 122404078

IUPAC4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole
SMILESFc1cccc(Cn2cc(COc3ccccc3-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)nn2)c1
InChIInChI=1S/C31H24FN5O/c32-25-15-9-10-22(18-25)19-37-20-26(35-36-37)21-38-28-17-8-7-16-27(28)31-33-29(23-11-3-1-4-12-23)30(34-31)24-13-5-2-6-14-24/h1-18,20H,19,21H2,(H,33,34)
InChIKeyZXUKBMDMBVRVJM-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.77
Rot. Bonds8

About 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole

4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole (PubChem CID 122404078) has the molecular formula C31H24FN5O and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole
PubChem CID122404078
Molecular FormulaC31H24FN5O
Molecular Weight501.57 g/mol
Exact Mass501.20
IUPAC Name4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole
SMILESFc1cccc(Cn2cc(COc3ccccc3-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)nn2)c1
InChIInChI=1S/C31H24FN5O/c32-25-15-9-10-22(18-25)19-37-20-26(35-36-37)21-38-28-17-8-7-16-27(28)31-33-29(23-11-3-1-4-12-23)30(34-31)24-13-5-2-6-14-24/h1-18,20H,19,21H2,(H,33,34)
InChIKeyZXUKBMDMBVRVJM-UHFFFAOYSA-N
XLogP6.77
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole?
The IUPAC name of 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole (CID 122404078) is 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole.
What is the SMILES notation for 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole?
The canonical SMILES for 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole is Fc1cccc(Cn2cc(COc3ccccc3-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)nn2)c1.
What is the InChIKey of 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole?
The InChIKey is ZXUKBMDMBVRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O/c32-25-15-9-10-22(18-25)19-37-20-26(35-36-37)21-38-28-17-8-7-16-27(28)31-33-29(23-11-3-1-4-12-23)30(34-31)24-13-5-2-6-14-24/h1-18,20H,19,21H2,(H,33,34).
What are the key properties of 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole?
4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole has a molecular weight of 501.57 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole is sourced from PubChem (CID 122404078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).