3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H8BrN5O2S — CID 2228345

IUPAC3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)cc1
InChIInChI=1S/C15H8BrN5O2S/c16-12-4-2-1-3-11(12)13-17-18-15-20(13)19-14(24-15)9-5-7-10(8-6-9)21(22)23/h1-8H
InChIKeyIJCSNGVCWKVHOQ-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.19
Rot. Bonds3

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

3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2228345) has the molecular formula C15H8BrN5O2S and a molecular weight of 402.23 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2228345
Molecular FormulaC15H8BrN5O2S
Molecular Weight402.23 g/mol
Exact Mass400.96
IUPAC Name3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)cc1
InChIInChI=1S/C15H8BrN5O2S/c16-12-4-2-1-3-11(12)13-17-18-15-20(13)19-14(24-15)9-5-7-10(8-6-9)21(22)23/h1-8H
InChIKeyIJCSNGVCWKVHOQ-UHFFFAOYSA-N
XLogP4.19
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2228345) is 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)cc1.
What is the InChIKey of 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IJCSNGVCWKVHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN5O2S/c16-12-4-2-1-3-11(12)13-17-18-15-20(13)19-14(24-15)9-5-7-10(8-6-9)21(22)23/h1-8H.
What are the key properties of 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 402.23 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2228345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).