6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

C11H6BrF3N4O2S — CID 2797465

IUPAC6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1
InChIInChI=1S/C11H5F3N4O2S.BrH/c12-11(13,14)9-16-17-5-8(15-10(17)21-9)6-1-3-7(4-2-6)18(19)20;/h1-5H;1H
InChIKeyVVTBOHSMLAHEJA-UHFFFAOYSA-N
MW395.16 g/mol
LogP3.96
Rot. Bonds2

About 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide (PubChem CID 2797465) has the molecular formula C11H6BrF3N4O2S and a molecular weight of 395.16 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide
PubChem CID2797465
Molecular FormulaC11H6BrF3N4O2S
Molecular Weight395.16 g/mol
Exact Mass393.93
IUPAC Name6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1
InChIInChI=1S/C11H5F3N4O2S.BrH/c12-11(13,14)9-16-17-5-8(15-10(17)21-9)6-1-3-7(4-2-6)18(19)20;/h1-5H;1H
InChIKeyVVTBOHSMLAHEJA-UHFFFAOYSA-N
XLogP3.96
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
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

4-(2-Methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)aniline
CID 576560
2,6-Diphenylimidazo[2,1-b][1,3,4]thiadiazole
CID 867602
6-Phenylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 641875
2-Methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 3000039
2-Pentyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 15653274
2-Methoxy-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 132051219
2-Methoxy-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 132051221
6-[4-Fluoro-3-(trifluoromethyl)phenyl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 132051298
6-(2,4-Difluorophenyl)-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 132051301
2-Methoxy-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 132051302
2-Methoxy-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 132051307
6-(3-Fluorophenyl)-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 132051309

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide?
The IUPAC name of 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide (CID 2797465) is 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide.
What is the SMILES notation for 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide?
The canonical SMILES for 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide is Br.O=[N+]([O-])c1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide?
The InChIKey is VVTBOHSMLAHEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O2S.BrH/c12-11(13,14)9-16-17-5-8(15-10(17)21-9)6-1-3-7(4-2-6)18(19)20;/h1-5H;1H.
What are the key properties of 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide?
6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide has a molecular weight of 395.16 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide is sourced from PubChem (CID 2797465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).