70452-47-0
4-PHENYL-5-(3,4,5-TRIMETHOXY-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
Name4-PHENYL-5-(3,4,5-TRIMETHOXY-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
pro_formulaC17 H17 N3 O3 S
1Identification
【Name】
4-PHENYL-5-(3,4,5-TRIMETHOXY-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
【CAS】
【MDL】
MFCD00129466
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C17 H17 N3 O3 S
【pro_molWeight】
343.405
【Inchi】
InChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24)
【InChIKey】
InChIKey=JUOJRUNKJAFMSP-UHFFFAOYSA-N
【SMILES】
COc1cc(cc(c1OC)OC)c2nnc(n2c3ccccc3)S
【MOL File】
4-PHENYL-5-(3,4,5-TR….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:6
XLogP3:2.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
4-PHENYL-5-(3,4,5-TRIMETHOXY-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL.cml