52435-12-8
1,4-DIMETHYL-5-[(2-PHENYL-1H-INDOL-3-YL)AZO]-1H-1,2,4-TRIAZOLIUM METHYL SULPHATE
Name1,4-DIMETHYL-5-[(2-PHENYL-1H-INDOL-3-YL)AZO]-1H-1,2,4-TRIAZOLIUM METHYL SULPHATE
FormulaC19 H17 N5 . C H4 O4 S
1Identification
【Name】
1,4-DIMETHYL-5-[(2-PHENYL-1H-INDOL-3-YL)AZO]-1H-1,2,4-TRIAZOLIUM METHYL SULPHATE
【CAS】
【MDL】
MFCD21609204
【English Synonyms】
【Formula】
C19 H17 N5 . C H4 O4 S
【MolWeight】
427.483
【Inchi】
InChI=1S/C19H17N5.CH4O4S/c1-13-19(24(2)12-20-13)23-22-18-15-10-6-7-11-16(15)21-17(18)14-8-4-3-5-9-14;1-5-6(2,3)4/h3-12,21H,1-2H3;1H3,(H,2,3,4)/b23-22+;
【InChIKey】
InChIKey=ZMXQQXNUNRDTQB-PGCQSHBKSA-N
【SMILES】
Cc1c(n(cn1)C)/N=N/c2c3ccccc3[nH]c2c4ccccc4.COS(=O)(=O)O
【MOL File】
1,4-DIMETHYL-5-[(2-P….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1,4-DIMETHYL-5-[(2-PHENYL-1H-INDOL-3-YL)AZO]-1H-1,2,4-TRIAZOLIUM METHYL SULPHATE.cml