Vitas-M small molecule compound
3-({[(4-methyl-5-{2-[(2-methylphenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoic acid
Catalog ID
STK245666
SMILES O=C(Nc1cccc(c1)C(=O)O)CSc1nnc(n1C)CC(=O)Nc1ccccc1C
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C21H21N5O4S MW 439.50 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H21N5O4S/c1-13-6-3-4-9-16(13)23-18(27)11-17-24-25-21(26(17)2)31-12-19(28)22-15-8-5-7-14(10-15)20(29)30/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)(H,29,30)InChIKey
PLTYZIMGTDKKNT-UHFFFAOYSA-NSynonyms
3((((4METHYL5(2((2METHYLPHENYL)AMINO)2OXOETHYL)4H124TRIAZOL3YL)SULFANYL)ACETYL)AMINO)BENZOICACID
3((2((4methyl5(2(2methylanilino)2oxoethyl)124triazol3yl)sulfanyl)acetyl)amino)benzoicacid
3(2(4METHYL5(OTOLYLCARBAMOYLMETHYL)4H(124)TRIAZOL3YLSULFANYL)ACETYLAMINO)BENZOICACID
CC1=CC=CC=C1NC(=O)CC2=NN=C(N2C)SCC(=O)NC3=CC=CC(=C3)C(=O)O
InChI=1SC21H21N5O4Sc113634916(13)2318(27)1117242521(26(17)2)311219(28)221585714(1015)20(29)30h310H1112H212H3(H2228)(H2327)(H2930)
MFCD08670317
ZINC000009327791
ZINC9327791
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