3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C9H6N6O2S — CID 28692934

IUPAC3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESNc1nn2c(-c3cccc([N+](=O)[O-])c3)nnc2s1
InChIInChI=1S/C9H6N6O2S/c10-8-13-14-7(11-12-9(14)18-8)5-2-1-3-6(4-5)15(16)17/h1-4H,(H2,10,13)
InChIKeyXHYAEBCKFKOYNG-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.34
Rot. Bonds2

About 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 28692934) has the molecular formula C9H6N6O2S and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID28692934
Molecular FormulaC9H6N6O2S
Molecular Weight262.25 g/mol
Exact Mass262.03
IUPAC Name3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESNc1nn2c(-c3cccc([N+](=O)[O-])c3)nnc2s1
InChIInChI=1S/C9H6N6O2S/c10-8-13-14-7(11-12-9(14)18-8)5-2-1-3-6(4-5)15(16)17/h1-4H,(H2,10,13)
InChIKeyXHYAEBCKFKOYNG-UHFFFAOYSA-N
XLogP1.34
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-[6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-pyridinyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73346282
3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10757766
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
2,4-dimethyl-5-(3-nitrophenyl)thiophen-3-amine
CID 53443585
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372248
N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
CID 102222192
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
[5-(3-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]methanamine
CID 82105489
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 28692934) is 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Nc1nn2c(-c3cccc([N+](=O)[O-])c3)nnc2s1.
What is the InChIKey of 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is XHYAEBCKFKOYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O2S/c10-8-13-14-7(11-12-9(14)18-8)5-2-1-3-6(4-5)15(16)17/h1-4H,(H2,10,13).
What are the key properties of 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 262.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 28692934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).