2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole

C30H26N2OS — CID 5228080

IUPAC2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
SMILESCc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H26N2OS/c1-23-17-19-27(20-18-23)33-21-22-34-30-31-28(24-11-5-2-6-12-24)29(25-13-7-3-8-14-25)32(30)26-15-9-4-10-16-26/h2-20H,21-22H2,1H3
InChIKeyYAIWRDJGOAWCGT-UHFFFAOYSA-N
MW462.62 g/mol
LogP7.69
Rot. Bonds8

About 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole

2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole (PubChem CID 5228080) has the molecular formula C30H26N2OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
PubChem CID5228080
Molecular FormulaC30H26N2OS
Molecular Weight462.62 g/mol
Exact Mass462.18
IUPAC Name2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
SMILESCc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H26N2OS/c1-23-17-19-27(20-18-23)33-21-22-34-30-31-28(24-11-5-2-6-12-24)29(25-13-7-3-8-14-25)32(30)26-15-9-4-10-16-26/h2-20H,21-22H2,1H3
InChIKeyYAIWRDJGOAWCGT-UHFFFAOYSA-N
XLogP7.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
2-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]sulfanylacetic acid
CID 3472388
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
CID 21014008
2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 3431486
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
N-(4-methoxyphenyl)-2-(1,4,5-triphenylimidazol-2-yl)sulfanylacetamide
CID 3801507
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
CID 134066845

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole?
The IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole (CID 5228080) is 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole is Cc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole?
The InChIKey is YAIWRDJGOAWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2OS/c1-23-17-19-27(20-18-23)33-21-22-34-30-31-28(24-11-5-2-6-12-24)29(25-13-7-3-8-14-25)32(30)26-15-9-4-10-16-26/h2-20H,21-22H2,1H3.
What are the key properties of 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole?
2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole has a molecular weight of 462.62 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole is sourced from PubChem (CID 5228080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).