1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole

C37H29N5O — CID 133064314

IUPAC1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
SMILESCc1ccc(-n2cc(COc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C37H29N5O/c1-27-17-21-32(22-18-27)41-25-31(39-40-41)26-43-34-23-19-30(20-24-34)37-38-35(28-11-5-2-6-12-28)36(29-13-7-3-8-14-29)42(37)33-15-9-4-10-16-33/h2-25H,26H2,1H3
InChIKeyDDICHIAVZLXGMS-UHFFFAOYSA-N
MW559.67 g/mol
LogP8.34
Rot. Bonds8

About 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole

1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole (PubChem CID 133064314) has the molecular formula C37H29N5O and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
PubChem CID133064314
Molecular FormulaC37H29N5O
Molecular Weight559.67 g/mol
Exact Mass559.24
IUPAC Name1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
SMILESCc1ccc(-n2cc(COc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C37H29N5O/c1-27-17-21-32(22-18-27)41-25-31(39-40-41)26-43-34-23-19-30(20-24-34)37-38-35(28-11-5-2-6-12-28)36(29-13-7-3-8-14-29)42(37)33-15-9-4-10-16-33/h2-25H,26H2,1H3
InChIKeyDDICHIAVZLXGMS-UHFFFAOYSA-N
XLogP8.34
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
The IUPAC name of 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole (CID 133064314) is 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole.
What is the SMILES notation for 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
The canonical SMILES for 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole is Cc1ccc(-n2cc(COc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)cc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
The InChIKey is DDICHIAVZLXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O/c1-27-17-21-32(22-18-27)41-25-31(39-40-41)26-43-34-23-19-30(20-24-34)37-38-35(28-11-5-2-6-12-28)36(29-13-7-3-8-14-29)42(37)33-15-9-4-10-16-33/h2-25H,26H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole has a molecular weight of 559.67 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole is sourced from PubChem (CID 133064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).