4-[2-(2,2-diethylheptoxy)phenyl]triazine

C20H29N3O — CID 175138004

IUPAC4-[2-(2,2-diethylheptoxy)phenyl]triazine
SMILESCCCCCC(CC)(CC)COc1ccccc1-c1ccnnn1
InChIInChI=1S/C20H29N3O/c1-4-7-10-14-20(5-2,6-3)16-24-19-12-9-8-11-17(19)18-13-15-21-23-22-18/h8-9,11-13,15H,4-7,10,14,16H2,1-3H3
InChIKeyXQFBATIYBOHCMG-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.30
Rot. Bonds10

About 4-[2-(2,2-diethylheptoxy)phenyl]triazine

4-[2-(2,2-diethylheptoxy)phenyl]triazine (PubChem CID 175138004) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-[2-(2,2-diethylheptoxy)phenyl]triazine.

Molecular Properties

Compound Name4-[2-(2,2-diethylheptoxy)phenyl]triazine
PubChem CID175138004
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name4-[2-(2,2-diethylheptoxy)phenyl]triazine
SMILESCCCCCC(CC)(CC)COc1ccccc1-c1ccnnn1
InChIInChI=1S/C20H29N3O/c1-4-7-10-14-20(5-2,6-3)16-24-19-12-9-8-11-17(19)18-13-15-21-23-22-18/h8-9,11-13,15H,4-7,10,14,16H2,1-3H3
InChIKeyXQFBATIYBOHCMG-UHFFFAOYSA-N
XLogP5.30
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.30
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-(2-phenylmethoxyphenyl)triazine
CID 129278501
4-(2-methoxyphenyl)triazine;2-(3-methylpentan-3-yloxy)phenol
CID 175017241
4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine
CID 90106626
5-[2-(3-ethyloctan-3-yloxy)phenyl]-4-(2-methoxyphenyl)triazine
CID 23154398
3,4-diethyl-2-hexoxyphenol;4-(2-methoxyphenyl)triazine
CID 66902350
3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
4-(3-ethyloctan-3-yl)triazine
CID 175126429
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine
CID 19909323
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426
3-propoxy-4-(triazin-4-yl)phenol
CID 175356712
4-(2-butoxyphenyl)pyridazine
CID 173145819

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-diethylheptoxy)phenyl]triazine?
The IUPAC name of 4-[2-(2,2-diethylheptoxy)phenyl]triazine (CID 175138004) is 4-[2-(2,2-diethylheptoxy)phenyl]triazine.
What is the SMILES notation for 4-[2-(2,2-diethylheptoxy)phenyl]triazine?
The canonical SMILES for 4-[2-(2,2-diethylheptoxy)phenyl]triazine is CCCCCC(CC)(CC)COc1ccccc1-c1ccnnn1.
What is the InChIKey of 4-[2-(2,2-diethylheptoxy)phenyl]triazine?
The InChIKey is XQFBATIYBOHCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-4-7-10-14-20(5-2,6-3)16-24-19-12-9-8-11-17(19)18-13-15-21-23-22-18/h8-9,11-13,15H,4-7,10,14,16H2,1-3H3.
What are the key properties of 4-[2-(2,2-diethylheptoxy)phenyl]triazine?
4-[2-(2,2-diethylheptoxy)phenyl]triazine has a molecular weight of 327.47 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-diethylheptoxy)phenyl]triazine is sourced from PubChem (CID 175138004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).