6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide

C11H6BrF3N5O2S- — CID 21176904

IUPAC6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
SMILESO=[N+]([O-])c1cccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c1.[Br-]
InChIInChI=1S/C11H6F3N5O2S.BrH/c12-11(13,14)9-15-16-10-18(9)17-8(5-22-10)6-2-1-3-7(4-6)19(20)21;/h1-4H,5H2;1H/p-1
InChIKeyFBRJLXNQOAUDDP-UHFFFAOYSA-M
MW409.17 g/mol
LogP-0.43
Rot. Bonds2

About 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide

6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide (PubChem CID 21176904) has the molecular formula C11H6BrF3N5O2S- and a molecular weight of 409.17 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide.

Molecular Properties

Compound Name6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
PubChem CID21176904
Molecular FormulaC11H6BrF3N5O2S-
Molecular Weight409.17 g/mol
Exact Mass407.94
IUPAC Name6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
SMILESO=[N+]([O-])c1cccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c1.[Br-]
InChIInChI=1S/C11H6F3N5O2S.BrH/c12-11(13,14)9-15-16-10-18(9)17-8(5-22-10)6-2-1-3-7(4-6)19(20)21;/h1-4H,5H2;1H/p-1
InChIKeyFBRJLXNQOAUDDP-UHFFFAOYSA-M
XLogP-0.43
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 16682277
3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1208239
6-(3-nitrophenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 866332
3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136672
3-[(4-chlorophenoxy)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520437
3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136702
6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 44789539
6-(4-fluorophenyl)-3-[(4-nitrophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520426
3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 34637456
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18577185
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide?
The IUPAC name of 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide (CID 21176904) is 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide.
What is the SMILES notation for 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide?
The canonical SMILES for 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide is O=[N+]([O-])c1cccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c1.[Br-].
What is the InChIKey of 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide?
The InChIKey is FBRJLXNQOAUDDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F3N5O2S.BrH/c12-11(13,14)9-15-16-10-18(9)17-8(5-22-10)6-2-1-3-7(4-6)19(20)21;/h1-4H,5H2;1H/p-1.
What are the key properties of 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide?
6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide has a molecular weight of 409.17 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide is sourced from PubChem (CID 21176904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).