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

C12H13N5S — CID 28812237

IUPAC[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESNCc1nn2c(CCc3ccccc3)nnc2s1
InChIInChI=1S/C12H13N5S/c13-8-11-16-17-10(14-15-12(17)18-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8,13H2
InChIKeyDVMZWSTYUYUBEQ-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.43
Rot. Bonds4

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

[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (PubChem CID 28812237) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.

Molecular Properties

Compound Name[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
PubChem CID28812237
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESNCc1nn2c(CCc3ccccc3)nnc2s1
InChIInChI=1S/C12H13N5S/c13-8-11-16-17-10(14-15-12(17)18-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8,13H2
InChIKeyDVMZWSTYUYUBEQ-UHFFFAOYSA-N
XLogP1.43
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine 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 [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The IUPAC name of [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (CID 28812237) is [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.
What is the SMILES notation for [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The canonical SMILES for [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is NCc1nn2c(CCc3ccccc3)nnc2s1.
What is the InChIKey of [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The InChIKey is DVMZWSTYUYUBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-8-11-16-17-10(14-15-12(17)18-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8,13H2.
What are the key properties of [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine has a molecular weight of 259.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is sourced from PubChem (CID 28812237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).