733031-06-6
([4,5-BIS(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
Name([4,5-BIS(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
FormulaC16 H11 F2 N3 O2 S
1Identification
【Name】
([4,5-BIS(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
【CAS】
【MDL】
MFCD04635914
【English Synonyms】
【Formula】
C16 H11 F2 N3 O2 S
【MolWeight】
347.344
【Inchi】
InChI=1S/C16H11F2N3O2S/c17-11-3-1-10(2-4-11)15-19-20-16(24-9-14(22)23)21(15)13-7-5-12(18)6-8-13/h1-8H,9H2,(H,22,23)
【InChIKey】
InChIKey=XPUIWOLBUFCGNH-UHFFFAOYSA-N
【SMILES】
c1cc(ccc1c2nnc(n2c3ccc(cc3)F)SCC(=O)O)F
【MOL File】
([4,5-BIS(4-FLUOROPH….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
([4,5-BIS(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID.cml