2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone

C11H9BrN4O4 — CID 103098842

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)Cn2nc([N+](=O)[O-])nc2Br)c1
InChIInChI=1S/C11H9BrN4O4/c1-20-8-4-2-3-7(5-8)9(17)6-15-10(12)13-11(14-15)16(18)19/h2-5H,6H2,1H3
InChIKeyVETOFCUKWDJUGP-UHFFFAOYSA-N
MW341.12 g/mol
LogP1.84
Rot. Bonds5

About 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone (PubChem CID 103098842) has the molecular formula C11H9BrN4O4 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
PubChem CID103098842
Molecular FormulaC11H9BrN4O4
Molecular Weight341.12 g/mol
Exact Mass339.98
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)Cn2nc([N+](=O)[O-])nc2Br)c1
InChIInChI=1S/C11H9BrN4O4/c1-20-8-4-2-3-7(5-8)9(17)6-15-10(12)13-11(14-15)16(18)19/h2-5H,6H2,1H3
InChIKeyVETOFCUKWDJUGP-UHFFFAOYSA-N
XLogP1.84
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone 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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
6-methoxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 105061863
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione
CID 138516003
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
CID 105061887
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
CID 66308396
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone (CID 103098842) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)Cn2nc([N+](=O)[O-])nc2Br)c1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone?
The InChIKey is VETOFCUKWDJUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c1-20-8-4-2-3-7(5-8)9(17)6-15-10(12)13-11(14-15)16(18)19/h2-5H,6H2,1H3.
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone has a molecular weight of 341.12 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 103098842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).