573695-15-5
2-((4-AMINO-5-(4-CL-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE
Name2-((4-AMINO-5-(4-CL-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE
FormulaC22 H18 Cl N5 O2 S
1Identification
【Name】
2-((4-AMINO-5-(4-CL-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE
【CAS】
【MDL】
MFCD04017613
【English Synonyms】
【Formula】
C22 H18 Cl N5 O2 S
【MolWeight】
451.936
【Inchi】
InChI=1S/C22H18ClN5O2S/c23-16-8-6-15(7-9-16)21-26-27-22(28(21)24)31-14-20(29)25-17-10-12-19(13-11-17)30-18-4-2-1-3-5-18/h1-13H,14,24H2,(H,25,29)
【InChIKey】
InChIKey=HEKUXQFNPLXUAD-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3nnc(n3N)c4ccc(cc4)Cl
【MOL File】
2-((4-AMINO-5-(4-CL-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-((4-AMINO-5-(4-CL-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE.cml