2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide

C10H7F2N5O3 — CID 107122204

IUPAC2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide
SMILESCn1ncnc1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H7F2N5O3/c1-16-10(13-4-14-16)15-9(18)6-2-5(11)3-7(8(6)12)17(19)20/h2-4H,1H3,(H,13,14,15,18)
InChIKeyJREORAGVOHINGS-UHFFFAOYSA-N
MW283.19 g/mol
LogP1.25
Rot. Bonds3

About 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide

2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide (PubChem CID 107122204) has the molecular formula C10H7F2N5O3 and a molecular weight of 283.19 g/mol. Its IUPAC name is 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide
PubChem CID107122204
Molecular FormulaC10H7F2N5O3
Molecular Weight283.19 g/mol
Exact Mass283.05
IUPAC Name2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide
SMILESCn1ncnc1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H7F2N5O3/c1-16-10(13-4-14-16)15-9(18)6-2-5(11)3-7(8(6)12)17(19)20/h2-4H,1H3,(H,13,14,15,18)
InChIKeyJREORAGVOHINGS-UHFFFAOYSA-N
XLogP1.25
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 51.25
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

3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 107121292
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 107121654
N-(5-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107595745
N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide
CID 107122453
2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 107122060
3-hydrazinyl-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
CID 115549707
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide
CID 107594868
N-(6-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123861
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide (CID 107122204) is 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide is Cn1ncnc1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
The InChIKey is JREORAGVOHINGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N5O3/c1-16-10(13-4-14-16)15-9(18)6-2-5(11)3-7(8(6)12)17(19)20/h2-4H,1H3,(H,13,14,15,18).
What are the key properties of 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide has a molecular weight of 283.19 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).