4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

Base Information

• Chemical Name: 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
• CAS No.: 488120-98-5
• Molecular Formula: C16H13FN4OS
• DSSTox Substance ID: DTXSID101326826
• ChEMBL ID: CHEMBL3197647
• Mol file: 488120-98-5.mol

Synonyms:MLS001164638;CHEMBL3197647;DTXSID101326826;STK899958;STL046898;AKOS002177072;AKOS005700637;4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione;488120-98-5;SMR000539772;4-((4-FLUOROBENZYLIDENE)AMINO)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL;4-{[(E)-(4-fluorophenyl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol;4-{[(E)-(4-fluorophenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 328.07941039
• Heavy Atom Count: 23
• Complexity: 471

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MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC2=NNC(=S)N2N=CC3=CC=C(C=C3)F
• Isomeric SMILES: C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=CC=C(C=C3)F

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