6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one

C17H23N3O2 — CID 22363294

IUPAC6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCCCC(CC)COc1ccc(-c2ncnc(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O2/c1-3-5-6-13(4-2)11-22-15-9-7-14(8-10-15)16-18-12-19-17(21)20-16/h7-10,12-13H,3-6,11H2,1-2H3,(H,18,19,20,21)
InChIKeyNQMLCCISRDQDCE-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.43
Rot. Bonds8

About 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one

6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 22363294) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID22363294
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCCCC(CC)COc1ccc(-c2ncnc(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O2/c1-3-5-6-13(4-2)11-22-15-9-7-14(8-10-15)16-18-12-19-17(21)20-16/h7-10,12-13H,3-6,11H2,1-2H3,(H,18,19,20,21)
InChIKeyNQMLCCISRDQDCE-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 121407399
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457
2,3-bis[4-(2-ethylhexoxy)phenyl]-5,7-dimethylthieno[3,4-b]pyrazine
CID 102046385
4-(2-ethylhexoxy)benzenediazonium
CID 101390113

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one (CID 22363294) is 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one is CCCCC(CC)COc1ccc(-c2ncnc(=O)[nH]2)cc1.
What is the InChIKey of 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is NQMLCCISRDQDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-5-6-13(4-2)11-22-15-9-7-14(8-10-15)16-18-12-19-17(21)20-16/h7-10,12-13H,3-6,11H2,1-2H3,(H,18,19,20,21).
What are the key properties of 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one?
6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 301.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 22363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).