4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide

C9H4BrF3N4OS — CID 114912769

IUPAC4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnns1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrF3N4OS/c10-6-2-1-4(3-5(6)9(11,12)13)7(18)14-8-15-16-17-19-8/h1-3H,(H,14,15,17,18)
InChIKeyCEVGGNKEMZFRJT-UHFFFAOYSA-N
MW353.12 g/mol
LogP2.97
Rot. Bonds2

About 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide

4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 114912769) has the molecular formula C9H4BrF3N4OS and a molecular weight of 353.12 g/mol. Its IUPAC name is 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide
PubChem CID114912769
Molecular FormulaC9H4BrF3N4OS
Molecular Weight353.12 g/mol
Exact Mass351.92
IUPAC Name4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnns1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrF3N4OS/c10-6-2-1-4(3-5(6)9(11,12)13)7(18)14-8-15-16-17-19-8/h1-3H,(H,14,15,17,18)
InChIKeyCEVGGNKEMZFRJT-UHFFFAOYSA-N
XLogP2.97
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-chloro-N-(thiatriazol-5-yl)benzamide
CID 114912794
4-tert-butyl-N-(thiatriazol-5-yl)benzamide
CID 19114244
4-bromo-N-pyridin-4-yl-3-(trifluoromethyl)benzamide
CID 81449888
2-fluoro-N-(thiatriazol-5-yl)pyridine-4-carboxamide
CID 114912096
2-bromo-4-fluoro-N-(thiatriazol-5-yl)benzamide
CID 114912800
2-amino-N-(thiatriazol-5-yl)-5-(trifluoromethyl)benzamide
CID 114914384
4-bromo-N-(6-oxo-1H-pyridazin-3-yl)-3-(trifluoromethyl)benzamide
CID 116787203
2,4-dibromo-N-(thiatriazol-5-yl)benzamide
CID 107953571
2-bromo-N-(thiatriazol-5-yl)furan-3-carboxamide
CID 106854440
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
6-(thiatriazol-5-ylcarbamoyl)pyridine-3-carboxylic acid
CID 114913629
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide (CID 114912769) is 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1nnns1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is CEVGGNKEMZFRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N4OS/c10-6-2-1-4(3-5(6)9(11,12)13)7(18)14-8-15-16-17-19-8/h1-3H,(H,14,15,17,18).
What are the key properties of 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 353.12 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(thiatriazol-5-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 114912769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).