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

C10H7BrN6O5 — CID 544465

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7BrN6O5/c11-9-13-10(17(21)22)14-15(9)5-8(18)12-6-2-1-3-7(4-6)16(19)20/h1-4H,5H2,(H,12,18)
InChIKeySNCBMDYFEIMYHZ-UHFFFAOYSA-N
MW371.11 g/mol
LogP1.50
Rot. Bonds5

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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 544465) has the molecular formula C10H7BrN6O5 and a molecular weight of 371.11 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide
PubChem CID544465
Molecular FormulaC10H7BrN6O5
Molecular Weight371.11 g/mol
Exact Mass369.97
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7BrN6O5/c11-9-13-10(17(21)22)14-15(9)5-8(18)12-6-2-1-3-7(4-6)16(19)20/h1-4H,5H2,(H,12,18)
InChIKeySNCBMDYFEIMYHZ-UHFFFAOYSA-N
XLogP1.50
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide
CID 800729
2-(5-methyl-1H-tetrazol-1-yl)-N-(3-nitrophenyl)acetamide
CID 699587
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 648976
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670
2-(5-Bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
N-(4-bromophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749650
2-(5-amino-1H-tetrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 2902349
2-(5-Amino-1H-1,2,3,4-tetrazol-1-YL)-N-(2-nitrophenyl)acetamide
CID 4112412
2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 1512480
2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1512482
N-(3-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9419871

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide (CID 544465) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide is O=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is SNCBMDYFEIMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN6O5/c11-9-13-10(17(21)22)14-15(9)5-8(18)12-6-2-1-3-7(4-6)16(19)20/h1-4H,5H2,(H,12,18).
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 371.11 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-nitrophenyl)acetamide is sourced from PubChem (CID 544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).