573707-38-7
2-((4-ALLYL-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3,4-DI-HO-PH)ETHANONE
Name2-((4-ALLYL-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3,4-DI-HO-PH)ETHANONE
1Identification
【Name】
2-((4-ALLYL-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3,4-DI-HO-PH)ETHANONE
【CAS】
【MDL】
MFCD04018181
【English Synonyms】
【Formula】
C18 H16 N4 O3 S
【MolWeight】
368.415
【Inchi】
InChI=1S/C18H16N4O3S/c1-2-9-22-17(12-5-7-19-8-6-12)20-21-18(22)26-11-16(25)13-3-4-14(23)15(24)10-13/h2-8,10,23-24H,1,9,11H2
【InChIKey】
InChIKey=AWXXEKSGPLGXPY-UHFFFAOYSA-N
【SMILES】
C=CCn1c(nnc1SCC(=O)c2ccc(c(c2)O)O)c3ccncc3
【MOL File】
2-((4-ALLYL-5-(4-PYR….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-((4-ALLYL-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3,4-DI-HO-PH)ETHANONE.cml