2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione

C16H10Cl3N3O3 — CID 167252419

IUPAC2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2cc(Cl)c(Oc3ccccc3Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H10Cl3N3O3/c17-10-3-1-2-4-13(10)25-15-11(18)5-9(6-12(15)19)8-22-16(24)21-14(23)7-20-22/h1-7H,8H2,(H,21,23,24)
InChIKeyFBVZGLCJNHCULW-UHFFFAOYSA-N
MW398.63 g/mol
LogP3.73
Rot. Bonds4

About 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione

2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 167252419) has the molecular formula C16H10Cl3N3O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID167252419
Molecular FormulaC16H10Cl3N3O3
Molecular Weight398.63 g/mol
Exact Mass396.98
IUPAC Name2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2cc(Cl)c(Oc3ccccc3Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H10Cl3N3O3/c17-10-3-1-2-4-13(10)25-15-11(18)5-9(6-12(15)19)8-22-16(24)21-14(23)7-20-22/h1-7H,8H2,(H,21,23,24)
InChIKeyFBVZGLCJNHCULW-UHFFFAOYSA-N
XLogP3.73
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-dione
CID 71390982
2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252407
2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252420
2-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 119089149
2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167251787
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339741
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 22339553
2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 175042167
2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 162758002
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 167252419) is 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione is O=c1cnn(Cc2cc(Cl)c(Oc3ccccc3Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FBVZGLCJNHCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O3/c17-10-3-1-2-4-13(10)25-15-11(18)5-9(6-12(15)19)8-22-16(24)21-14(23)7-20-22/h1-7H,8H2,(H,21,23,24).
What are the key properties of 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 398.63 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 167252419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).