6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione

C16H11BrClN3O3 — CID 68698829

IUPAC6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(Br)nn(-c2ccccc2O)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClN3O3/c17-14-15(23)20(9-10-5-7-11(18)8-6-10)16(24)21(19-14)12-3-1-2-4-13(12)22/h1-8,22H,9H2
InChIKeyJVWKJSOHUCEYNF-UHFFFAOYSA-N
MW408.64 g/mol
LogP2.56
Rot. Bonds3

About 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione

6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 68698829) has the molecular formula C16H11BrClN3O3 and a molecular weight of 408.64 g/mol. Its IUPAC name is 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione
PubChem CID68698829
Molecular FormulaC16H11BrClN3O3
Molecular Weight408.64 g/mol
Exact Mass406.97
IUPAC Name6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(Br)nn(-c2ccccc2O)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClN3O3/c17-14-15(23)20(9-10-5-7-11(18)8-6-10)16(24)21(19-14)12-3-1-2-4-13(12)22/h1-8,22H,9H2
InChIKeyJVWKJSOHUCEYNF-UHFFFAOYSA-N
XLogP2.56
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 25106995
methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 68813214
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199
N-ethyl-2-(2-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835689
2-(2-fluorophenyl)-N-(2-methoxyethyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003850
4-[(4-chlorophenyl)methyl]-2-(2-methoxyphenyl)-1,2,4-triazine-3,5-dione
CID 25106719
4-benzyl-2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003772
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46003919
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158801
N-butan-2-yl-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003853
4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 68700414
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004134

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione (CID 68698829) is 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione is O=c1c(Br)nn(-c2ccccc2O)c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is JVWKJSOHUCEYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3O3/c17-14-15(23)20(9-10-5-7-11(18)8-6-10)16(24)21(19-14)12-3-1-2-4-13(12)22/h1-8,22H,9H2.
What are the key properties of 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 408.64 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68698829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).