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

C16H10BrN5O2S — CID 1208239

IUPAC3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1cccc(C2=Nn3c(nnc3-c3cccc(Br)c3)SC2)c1
InChIInChI=1S/C16H10BrN5O2S/c17-12-5-1-4-11(7-12)15-18-19-16-21(15)20-14(9-25-16)10-3-2-6-13(8-10)22(23)24/h1-8H,9H2
InChIKeyZUKJBIOBPLYDSD-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.97
Rot. Bonds3

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

3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1208239) has the molecular formula C16H10BrN5O2S and a molecular weight of 416.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1208239
Molecular FormulaC16H10BrN5O2S
Molecular Weight416.26 g/mol
Exact Mass414.97
IUPAC Name3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1cccc(C2=Nn3c(nnc3-c3cccc(Br)c3)SC2)c1
InChIInChI=1S/C16H10BrN5O2S/c17-12-5-1-4-11(7-12)15-18-19-16-21(15)20-14(9-25-16)10-3-2-6-13(8-10)22(23)24/h1-8H,9H2
InChIKeyZUKJBIOBPLYDSD-UHFFFAOYSA-N
XLogP3.97
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.97
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

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
6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3710037
6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5234494
6-(3-bromophenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588404
6-(3-nitrophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
CID 21176904
3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 16682277
3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588400
3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136702
3-[(4-chlorophenoxy)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520437
3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 18836627
6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18577186

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1208239) is 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1cccc(C2=Nn3c(nnc3-c3cccc(Br)c3)SC2)c1.
What is the InChIKey of 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ZUKJBIOBPLYDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN5O2S/c17-12-5-1-4-11(7-12)15-18-19-16-21(15)20-14(9-25-16)10-3-2-6-13(8-10)22(23)24/h1-8H,9H2.
What are the key properties of 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 416.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1208239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).