2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide

C10H6BrN5O3 — CID 114387365

IUPAC2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
SMILESO=C(Nc1nccnn1)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C10H6BrN5O3/c11-8-6(2-1-3-7(8)16(18)19)9(17)14-10-12-4-5-13-15-10/h1-5H,(H,12,14,15,17)
InChIKeyAZANTOJDKRLSSR-UHFFFAOYSA-N
MW324.09 g/mol
LogP1.79
Rot. Bonds3

About 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide

2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114387365) has the molecular formula C10H6BrN5O3 and a molecular weight of 324.09 g/mol. Its IUPAC name is 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114387365
Molecular FormulaC10H6BrN5O3
Molecular Weight324.09 g/mol
Exact Mass322.97
IUPAC Name2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
SMILESO=C(Nc1nccnn1)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C10H6BrN5O3/c11-8-6(2-1-3-7(8)16(18)19)9(17)14-10-12-4-5-13-15-10/h1-5H,(H,12,14,15,17)
InChIKeyAZANTOJDKRLSSR-UHFFFAOYSA-N
XLogP1.79
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
CID 114389514
2-fluoro-3-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114387337
2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 104620185
2-(methylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389471
2-amino-3-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114386754
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
CID 104776958
3-chloro-2-nitro-N-pyrimidin-2-ylbenzamide
CID 79829756
4-bromo-2-hydroxy-N-(1,2,4-triazin-3-yl)benzamide
CID 114388210
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
2-hydroxy-3-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 12962786
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388639
2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide
CID 106551661

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide (CID 114387365) is 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide is O=C(Nc1nccnn1)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is AZANTOJDKRLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5O3/c11-8-6(2-1-3-7(8)16(18)19)9(17)14-10-12-4-5-13-15-10/h1-5H,(H,12,14,15,17).
What are the key properties of 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 324.09 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114387365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).