5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide

C8H5FN6O3S — CID 114914404

IUPAC5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide
SMILESNc1cc(C(=O)Nc2nnns2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C8H5FN6O3S/c9-4-2-6(15(17)18)3(1-5(4)10)7(16)11-8-12-13-14-19-8/h1-2H,10H2,(H,11,12,14,16)
InChIKeyHYRHXTHKOLTXNS-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.81
Rot. Bonds3

About 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide

5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide (PubChem CID 114914404) has the molecular formula C8H5FN6O3S and a molecular weight of 284.23 g/mol. Its IUPAC name is 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide
PubChem CID114914404
Molecular FormulaC8H5FN6O3S
Molecular Weight284.23 g/mol
Exact Mass284.01
IUPAC Name5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide
SMILESNc1cc(C(=O)Nc2nnns2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C8H5FN6O3S/c9-4-2-6(15(17)18)3(1-5(4)10)7(16)11-8-12-13-14-19-8/h1-2H,10H2,(H,11,12,14,16)
InChIKeyHYRHXTHKOLTXNS-UHFFFAOYSA-N
XLogP0.81
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide?
The IUPAC name of 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide (CID 114914404) is 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide.
What is the SMILES notation for 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide?
The canonical SMILES for 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide is Nc1cc(C(=O)Nc2nnns2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide?
The InChIKey is HYRHXTHKOLTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN6O3S/c9-4-2-6(15(17)18)3(1-5(4)10)7(16)11-8-12-13-14-19-8/h1-2H,10H2,(H,11,12,14,16).
What are the key properties of 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide?
5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide has a molecular weight of 284.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide is sourced from PubChem (CID 114914404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).