[2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate

C24H19N3O2S — CID 2249985

IUPAC[2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc(SCc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H19N3O2S/c1-17(28)29-21-15-9-8-14-20(21)23-25-22(19-12-6-3-7-13-19)26-24(27-23)30-16-18-10-4-2-5-11-18/h2-15H,16H2,1H3
InChIKeyCJXDYIHMNDZELD-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.42
Rot. Bonds6

About [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate

[2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate (PubChem CID 2249985) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
PubChem CID2249985
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name[2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc(SCc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H19N3O2S/c1-17(28)29-21-15-9-8-14-20(21)23-25-22(19-12-6-3-7-13-19)26-24(27-23)30-16-18-10-4-2-5-11-18/h2-15H,16H2,1H3
InChIKeyCJXDYIHMNDZELD-UHFFFAOYSA-N
XLogP5.42
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate (CID 2249985) is [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1-c1nc(SCc2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The InChIKey is CJXDYIHMNDZELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-17(28)29-21-15-9-8-14-20(21)23-25-22(19-12-6-3-7-13-19)26-24(27-23)30-16-18-10-4-2-5-11-18/h2-15H,16H2,1H3.
What are the key properties of [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
[2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate has a molecular weight of 413.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate is sourced from PubChem (CID 2249985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).