6-(Phenoxymethyl)-3-phenyl(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazole

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Basic information

CAS: 83676-82-8
Standard SMILES: c1ccc(OCc2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: JBBHXXMWRDMODG-UHFFFAOYSA-N
Molecular formula: C16H12N4OS
Average molar mass: 308.4 g/mol
Monoisotopic mass: 308.07318219

Names & identifiers

Preferred name: 6-(Phenoxymethyl)-3-phenyl(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazole
IUPAC: 6-(phenoxymethyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Names & synonyms

83676-82-86-(Phenoxymethyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole4OO6349CKYUNII-4OO6349CKY6-(Phenoxymethyl)-3-phenyl(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazoleNSC 366796NSC-366796DTXSID402325051,2,4-TRIAZOLO(3,4-B)(1,3,4)THIADIAZOLE, 6-(PHENOXYMETHYL)-3-PHENYL-6-(PHENOXYMETHYL)-3-PHENYL-1,2,4-TRIAZOLO(3,4-B)(1,3,4)THIADIAZOLERefChem:104113DTXCID00154996

Show more names

6-(phenoxymethyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoleNSC366796ChemDiv3_006807CHEMBL453421HMS1492F09STK192066AKOS001699722CCG-119842

Database identifiers

CAS: 83676-82-8
PubChem CID: 339568
DTXSID: DTXSID40232505
ChEMBL: CHEMBL453421
UNII: 4OO6349CKY

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 360

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Compound notes

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