731801-12-0
1-([(4-BENZYL-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETYL)PIPERIDINE-4-CARBOXYLIC ACID
Name1-([(4-BENZYL-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETYL)PIPERIDINE-4-CARBOXYLIC ACID
1Identification
【Name】
1-([(4-BENZYL-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETYL)PIPERIDINE-4-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD04627145
【English Synonyms】
【Formula】
C18 H22 N4 O3 S
【MolWeight】
374.463
【Inchi】
InChI=1S/C18H22N4O3S/c1-13-19-20-18(22(13)11-14-5-3-2-4-6-14)26-12-16(23)21-9-7-15(8-10-21)17(24)25/h2-6,15H,7-12H2,1H3,(H,24,25)
【InChIKey】
InChIKey=UWTOWEQXERIBJO-UHFFFAOYSA-N
【SMILES】
Cc1nnc(n1Cc2ccccc2)SCC(=O)N3CCC(CC3)C(=O)O
【MOL File】
1-([(4-BENZYL-5-METH….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-([(4-BENZYL-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETYL)PIPERIDINE-4-CARBOXYLIC ACID.cml