3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H13N7OS — CID 667381

IUPAC3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H13N7OS/c1-2-6-12(7-3-1)25-11-16-21-24-15(19-20-17(24)26-16)10-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2
InChIKeyISIOXVRMGJKTOA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.56
Rot. Bonds5

About 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 667381) has the molecular formula C17H13N7OS and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID667381
Molecular FormulaC17H13N7OS
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H13N7OS/c1-2-6-12(7-3-1)25-11-16-21-24-15(19-20-17(24)26-16)10-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2
InChIKeyISIOXVRMGJKTOA-UHFFFAOYSA-N
XLogP2.56
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 667381) is 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ISIOXVRMGJKTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7OS/c1-2-6-12(7-3-1)25-11-16-21-24-15(19-20-17(24)26-16)10-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 363.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).