2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C9H7N5S — CID 16767474

IUPAC2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1ccccc1-c1nn2cnnc2s1
InChIInChI=1S/C9H7N5S/c10-7-4-2-1-3-6(7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
InChIKeyLXBAPDUJKAIRGJ-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.43
Rot. Bonds1

About 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 16767474) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID16767474
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1ccccc1-c1nn2cnnc2s1
InChIInChI=1S/C9H7N5S/c10-7-4-2-1-3-6(7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
InChIKeyLXBAPDUJKAIRGJ-UHFFFAOYSA-N
XLogP1.43
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 16767474) is 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Nc1ccccc1-c1nn2cnnc2s1.
What is the InChIKey of 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is LXBAPDUJKAIRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c10-7-4-2-1-3-6(7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2.
What are the key properties of 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 217.26 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 16767474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).