732992-69-7
([5-(3-[(DIMETHYLAMINO)SULFONYL]PHENYL)-4-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
Name([5-(3-[(DIMETHYLAMINO)SULFONYL]PHENYL)-4-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
1Identification
【Name】
([5-(3-[(DIMETHYLAMINO)SULFONYL]PHENYL)-4-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
【CAS】
【MDL】
MFCD04634192
【English Synonyms】
【Formula】
C19 H20 N4 O4 S2
【MolWeight】
432.523
【Inchi】
InChI=1S/C19H20N4O4S2/c1-13-6-4-8-15(10-13)23-18(20-21-19(23)28-12-17(24)25)14-7-5-9-16(11-14)29(26,27)22(2)3/h4-11H,12H2,1-3H3,(H,24,25)
【InChIKey】
InChIKey=QRJQVXCQFAODDR-UHFFFAOYSA-N
【SMILES】
Cc1cccc(c1)n2c(nnc2SCC(=O)O)c3cccc(c3)S(=O)(=O)N(C)C
【MOL File】
([5-(3-[(DIMETHYLAMI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:8
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
([5-(3-[(DIMETHYLAMINO)SULFONYL]PHENYL)-4-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID.cml