3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one

C14H9BrClN3O — CID 48923577

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H9BrClN3O/c15-10-6-5-9(12(16)7-10)8-19-14(20)11-3-1-2-4-13(11)17-18-19/h1-7H,8H2
InChIKeyMTLLOTWJAIPVNU-UHFFFAOYSA-N
MW350.60 g/mol
LogP3.26
Rot. Bonds2

About 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one

3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 48923577) has the molecular formula C14H9BrClN3O and a molecular weight of 350.60 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID48923577
Molecular FormulaC14H9BrClN3O
Molecular Weight350.60 g/mol
Exact Mass348.96
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H9BrClN3O/c15-10-6-5-9(12(16)7-10)8-19-14(20)11-3-1-2-4-13(11)17-18-19/h1-7H,8H2
InChIKeyMTLLOTWJAIPVNU-UHFFFAOYSA-N
XLogP3.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 43589262
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 80664135
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
N-(3-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2695518
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
CID 63073904
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one (CID 48923577) is 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MTLLOTWJAIPVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O/c15-10-6-5-9(12(16)7-10)8-19-14(20)11-3-1-2-4-13(11)17-18-19/h1-7H,8H2.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 350.60 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 48923577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).