2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H6BrN5O3 — CID 55153172

IUPAC2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C9H6BrN5O3/c10-7-2-1-5(15(17)18)3-6(7)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16)
InChIKeyCDVLXYPRENRTNK-UHFFFAOYSA-N
MW312.08 g/mol
LogP1.73
Rot. Bonds3

About 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 55153172) has the molecular formula C9H6BrN5O3 and a molecular weight of 312.08 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID55153172
Molecular FormulaC9H6BrN5O3
Molecular Weight312.08 g/mol
Exact Mass310.97
IUPAC Name2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C9H6BrN5O3/c10-7-2-1-5(15(17)18)3-6(7)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16)
InChIKeyCDVLXYPRENRTNK-UHFFFAOYSA-N
XLogP1.73
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378
N-(2-chloro-5-nitrophenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108513541
2-bromo-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 79240934
2-bromo-5-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 62904187
2-bromo-N-(2-bromo-4-chlorophenyl)-5-nitrobenzamide
CID 81027167
2-bromo-N-(6-bromo-2-methyl-3-pyridinyl)-5-nitrobenzamide
CID 103910150
2-bromo-N-(2-bromo-6-fluorophenyl)-5-nitrobenzamide
CID 103741282
(2R)-2-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 895114
(2-bromo-5-nitrobenzoyl)phosphonic acid
CID 19604558
5-amino-2-bromo-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107744382
4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3662701
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 55153172) is 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is CDVLXYPRENRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5O3/c10-7-2-1-5(15(17)18)3-6(7)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16).
What are the key properties of 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 312.08 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 55153172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).