3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole

C17H15Cl3N4O — CID 58274158

IUPAC3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole
SMILESCCN1C(=CC=Cc2nc(C)nc(C(Cl)(Cl)Cl)n2)Oc2ccccc21
InChIInChI=1S/C17H15Cl3N4O/c1-3-24-12-7-4-5-8-13(12)25-15(24)10-6-9-14-21-11(2)22-16(23-14)17(18,19)20/h4-10H,3H2,1-2H3
InChIKeyACAUSZGRBTYCHC-UHFFFAOYSA-N
MW397.69 g/mol
LogP4.78
Rot. Bonds3

About 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole

3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole (PubChem CID 58274158) has the molecular formula C17H15Cl3N4O and a molecular weight of 397.69 g/mol. Its IUPAC name is 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole
PubChem CID58274158
Molecular FormulaC17H15Cl3N4O
Molecular Weight397.69 g/mol
Exact Mass396.03
IUPAC Name3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole
SMILESCCN1C(=CC=Cc2nc(C)nc(C(Cl)(Cl)Cl)n2)Oc2ccccc21
InChIInChI=1S/C17H15Cl3N4O/c1-3-24-12-7-4-5-8-13(12)25-15(24)10-6-9-14-21-11(2)22-16(23-14)17(18,19)20/h4-10H,3H2,1-2H3
InChIKeyACAUSZGRBTYCHC-UHFFFAOYSA-N
XLogP4.78
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole?
The IUPAC name of 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole (CID 58274158) is 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole.
What is the SMILES notation for 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole?
The canonical SMILES for 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole is CCN1C(=CC=Cc2nc(C)nc(C(Cl)(Cl)Cl)n2)Oc2ccccc21.
What is the InChIKey of 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole?
The InChIKey is ACAUSZGRBTYCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N4O/c1-3-24-12-7-4-5-8-13(12)25-15(24)10-6-9-14-21-11(2)22-16(23-14)17(18,19)20/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole?
3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole has a molecular weight of 397.69 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole is sourced from PubChem (CID 58274158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).