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

C12H13N5S — CID 82484121

IUPAC2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline
SMILESCc1nn2c(CCc3ccccc3N)nnc2s1
InChIInChI=1S/C12H13N5S/c1-8-16-17-11(14-15-12(17)18-8)7-6-9-4-2-3-5-10(9)13/h2-5H,6-7,13H2,1H3
InChIKeySDIPITSBYHHQMR-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.86
Rot. Bonds3

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

2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline (PubChem CID 82484121) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline
PubChem CID82484121
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline
SMILESCc1nn2c(CCc3ccccc3N)nnc2s1
InChIInChI=1S/C12H13N5S/c1-8-16-17-11(14-15-12(17)18-8)7-6-9-4-2-3-5-10(9)13/h2-5H,6-7,13H2,1H3
InChIKeySDIPITSBYHHQMR-UHFFFAOYSA-N
XLogP1.86
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline?
The IUPAC name of 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline (CID 82484121) is 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline is Cc1nn2c(CCc3ccccc3N)nnc2s1.
What is the InChIKey of 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline?
The InChIKey is SDIPITSBYHHQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-16-17-11(14-15-12(17)18-8)7-6-9-4-2-3-5-10(9)13/h2-5H,6-7,13H2,1H3.
What are the key properties of 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline?
2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline has a molecular weight of 259.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline is sourced from PubChem (CID 82484121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).