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

C12H12BrN5O3 — CID 577482

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc([N+](=O)[O-])nc2Br)cc1C
InChIInChI=1S/C12H12BrN5O3/c1-7-3-4-9(5-8(7)2)14-10(19)6-17-11(13)15-12(16-17)18(20)21/h3-5H,6H2,1-2H3,(H,14,19)
InChIKeyWKEWQZLRBNJKOC-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.20
Rot. Bonds4

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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 577482) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
PubChem CID577482
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc([N+](=O)[O-])nc2Br)cc1C
InChIInChI=1S/C12H12BrN5O3/c1-7-3-4-9(5-8(7)2)14-10(19)6-17-11(13)15-12(16-17)18(20)21/h3-5H,6H2,1-2H3,(H,14,19)
InChIKeyWKEWQZLRBNJKOC-UHFFFAOYSA-N
XLogP2.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.20
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-phenylacetamide
CID 555265
N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133
N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420484
N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248130
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 122278422
N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
CID 9404002

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide (CID 577482) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cn2nc([N+](=O)[O-])nc2Br)cc1C.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is WKEWQZLRBNJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-7-3-4-9(5-8(7)2)14-10(19)6-17-11(13)15-12(16-17)18(20)21/h3-5H,6H2,1-2H3,(H,14,19).
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 354.16 g/mol, XLogP of 2.20, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 577482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).