2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide

C10H8BrN5O3 — CID 555265

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1ccccc1
InChIInChI=1S/C10H8BrN5O3/c11-9-13-10(16(18)19)14-15(9)6-8(17)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,17)
InChIKeyOYTWATIKKRDBPD-UHFFFAOYSA-N
MW326.11 g/mol
LogP1.59
Rot. Bonds4

About 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide (PubChem CID 555265) has the molecular formula C10H8BrN5O3 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
PubChem CID555265
Molecular FormulaC10H8BrN5O3
Molecular Weight326.11 g/mol
Exact Mass324.98
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1ccccc1
InChIInChI=1S/C10H8BrN5O3/c11-9-13-10(16(18)19)14-15(9)6-8(17)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,17)
InChIKeyOYTWATIKKRDBPD-UHFFFAOYSA-N
XLogP1.59
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 51.59
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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420484
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088
N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
N-(4-bromophenyl)-2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetamide
CID 1068920
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 90542479

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide (CID 555265) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide is O=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1ccccc1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide?
The InChIKey is OYTWATIKKRDBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O3/c11-9-13-10(16(18)19)14-15(9)6-8(17)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,17).
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide has a molecular weight of 326.11 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide is sourced from PubChem (CID 555265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).