913237-91-9
1-[2-(4-FLUOROPHENYL)-2-OXOETHYL]-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
Name1-[2-(4-FLUOROPHENYL)-2-OXOETHYL]-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
1Identification
【Name】
1-[2-(4-FLUOROPHENYL)-2-OXOETHYL]-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD13191555
【English Synonyms】
【Formula】
C11 H8 F N3 O3
【MolWeight】
249.2
【Inchi】
InChI=1S/C11H8FN3O3/c12-8-3-1-7(2-4-8)9(16)5-15-6-13-10(14-15)11(17)18/h1-4,6H,5H2,(H,17,18)
【InChIKey】
InChIKey=HENRYJDGGJPSST-UHFFFAOYSA-N
【SMILES】
c1cc(ccc1C(=O)Cn2cnc(n2)C(=O)O)F
【MOL File】
1-[2-(4-FLUOROPHENYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-[2-(4-FLUOROPHENYL)-2-OXOETHYL]-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID.cml