3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole

C34H27N3 — CID 54032323

IUPAC3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole
SMILESCc1ccc(-c2ccccc2-c2n[nH]c(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C34H27N3/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32-35-33(37-36-32)34(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,35,36,37)
InChIKeyLGLXZRVNYKHCHU-UHFFFAOYSA-N
MW477.61 g/mol
LogP7.83
Rot. Bonds6

About 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole

3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole (PubChem CID 54032323) has the molecular formula C34H27N3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole
PubChem CID54032323
Molecular FormulaC34H27N3
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole
SMILESCc1ccc(-c2ccccc2-c2n[nH]c(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C34H27N3/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32-35-33(37-36-32)34(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,35,36,37)
InChIKeyLGLXZRVNYKHCHU-UHFFFAOYSA-N
XLogP7.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole (CID 54032323) is 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole is Cc1ccc(-c2ccccc2-c2n[nH]c(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole?
The InChIKey is LGLXZRVNYKHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32-35-33(37-36-32)34(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,35,36,37).
What are the key properties of 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole?
3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole has a molecular weight of 477.61 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)phenyl]-5-trityl-1H-1,2,4-triazole is sourced from PubChem (CID 54032323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).