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

C11H9BrN4O4 — CID 47290066

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1Br
InChIInChI=1S/C11H9BrN4O4/c1-20-10-3-2-7(4-8(10)12)9(17)5-15-6-13-11(14-15)16(18)19/h2-4,6H,5H2,1H3
InChIKeyVCZDSWGUVHABKF-UHFFFAOYSA-N
MW341.12 g/mol
LogP1.84
Rot. Bonds5

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

1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 47290066) has the molecular formula C11H9BrN4O4 and a molecular weight of 341.12 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID47290066
Molecular FormulaC11H9BrN4O4
Molecular Weight341.12 g/mol
Exact Mass339.98
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1Br
InChIInChI=1S/C11H9BrN4O4/c1-20-10-3-2-7(4-8(10)12)9(17)5-15-6-13-11(14-15)16(18)19/h2-4,6H,5H2,1H3
InChIKeyVCZDSWGUVHABKF-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'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
1-(3-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289995
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 43612589
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60975117
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 43797796
3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774820
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 47290066) is 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is COc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is VCZDSWGUVHABKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c1-20-10-3-2-7(4-8(10)12)9(17)5-15-6-13-11(14-15)16(18)19/h2-4,6H,5H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)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 1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 47290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).