4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol

C19H18Cl2N4O2 — CID 135870553

IUPAC4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol
SMILESCN(CCOc1ncc(-c2cc(Cl)c(O)c(Cl)c2)nn1)Cc1ccccc1
InChIInChI=1S/C19H18Cl2N4O2/c1-25(12-13-5-3-2-4-6-13)7-8-27-19-22-11-17(23-24-19)14-9-15(20)18(26)16(21)10-14/h2-6,9-11,26H,7-8,12H2,1H3
InChIKeyCCDVWXNMWOIRIN-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.06
Rot. Bonds7

About 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol

4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol (PubChem CID 135870553) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol
PubChem CID135870553
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol
SMILESCN(CCOc1ncc(-c2cc(Cl)c(O)c(Cl)c2)nn1)Cc1ccccc1
InChIInChI=1S/C19H18Cl2N4O2/c1-25(12-13-5-3-2-4-6-13)7-8-27-19-22-11-17(23-24-19)14-9-15(20)18(26)16(21)10-14/h2-6,9-11,26H,7-8,12H2,1H3
InChIKeyCCDVWXNMWOIRIN-UHFFFAOYSA-N
XLogP4.06
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
The IUPAC name of 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol (CID 135870553) is 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol.
What is the SMILES notation for 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
The canonical SMILES for 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol is CN(CCOc1ncc(-c2cc(Cl)c(O)c(Cl)c2)nn1)Cc1ccccc1.
What is the InChIKey of 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
The InChIKey is CCDVWXNMWOIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-25(12-13-5-3-2-4-6-13)7-8-27-19-22-11-17(23-24-19)14-9-15(20)18(26)16(21)10-14/h2-6,9-11,26H,7-8,12H2,1H3.
What are the key properties of 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol has a molecular weight of 405.29 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[benzyl(methyl)amino]ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol is sourced from PubChem (CID 135870553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).