733031-54-4
4-(((3-(3-ETHOXYPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID
Name4-(((3-(3-ETHOXYPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID
1Identification
【Name】
4-(((3-(3-ETHOXYPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID
【CAS】
【MDL】
MFCD04635966
【English Synonyms】
【Formula】
C18 H16 N4 O3 S
【MolWeight】
368.415
【Inchi】
InChI=1S/C18H16N4O3S/c1-2-25-15-5-3-4-14(10-15)16-20-21-18(26)22(16)19-11-12-6-8-13(9-7-12)17(23)24/h3-11H,2H2,1H3,(H,21,26)(H,23,24)/b19-11+
【InChIKey】
InChIKey=YPGSXPGEQQGGAD-YBFXNURJSA-N
【SMILES】
CCOc1cccc(c1)c2nnc(n2/N=C/c3ccc(cc3)C(=O)O)S
【MOL File】
4-(((3-(3-ETHOXYPHEN….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-(((3-(3-ETHOXYPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID.cml