539812-15-2
[(4-[[(E)-1,3-BENZODIOXOL-5-YLMETHYLIDENE]AMINO]-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETIC ACID
Name[(4-[[(E)-1,3-BENZODIOXOL-5-YLMETHYLIDENE]AMINO]-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETIC ACID
1Identification
【Name】
[(4-[[(E)-1,3-BENZODIOXOL-5-YLMETHYLIDENE]AMINO]-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETIC ACID
【CAS】
【MDL】
MFCD04426590
【English Synonyms】
【Formula】
C13 H12 N4 O4 S
【MolWeight】
320.328
【Inchi】
InChI=1S/C13H12N4O4S/c1-8-15-16-13(22-6-12(18)19)17(8)14-5-9-2-3-10-11(4-9)21-7-20-10/h2-5H,6-7H2,1H3,(H,18,19)/b14-5+
【InChIKey】
InChIKey=MTIQXQXGTDHQMM-LHHJGKSTSA-N
【SMILES】
Cc1nnc(n1/N=C/c2ccc3c(c2)OCO3)SCC(=O)O
【MOL File】
[(4-[[(E)-1,3-BENZOD….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:8
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
[(4-[[(E)-1,3-BENZODIOXOL-5-YLMETHYLIDENE]AMINO]-5-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETIC ACID.cml