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(2E)-3-{4-[(4-carboxybenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate

Catalog ID
STL054929
SMILES [O-]C(=O)/C(=C\c1ccc(cc1)OCc1ccc(cc1)C(=O)O)/Sc1[nH]nc([nH+]1)C

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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 C20H17N3O5S MW 411.44 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H17N3O5S/c1-12-21-20(23-22-12)29-17(19(26)27)10-13-4-8-16(9-5-13)28-11-14-2-6-15(7-3-14)18(24)25/h2-10H,11H2,1H3,(H,24,25)(H,26,27)(H,21,22,23)/b17-10+
InChIKey
PWRXMDIWLVSXSY-LICLKQGHSA-N
Synonyms
578000-29-0
(2E)3(4((4carboxybenzyl)oxy)phenyl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(O)C(=O)C(=Cc1ccc(cc1)OCc1ccc(cc1)C(=O)O)Sc1(nH)nc((nH+)1)C
4((4((E)2((5METHYL1H124TRIAZOL3YL)SULFANYL)3OXIDANYL3OXIDANYLIDENEPROP1ENYL)PHENOXY)METHYL)BENZOICACID
4((4((E)2CARBOXY2((5METHYL1H124TRIAZOL3YL)SULFANYL)ETHENYL)PHENOXY)METHYL)BENZOICACID
4((4((E)2CARBOXY2((5METHYL1H124TRIAZOL3YL)THIO)ETHENYL)PHENOXY)METHYL)BENZOICACID
4((4((E)2CARBOXY2((5METHYL1H124TRIAZOL3YL)THIO)VINYL)PHENOXY)METHYL)BENZOICACID
4((4((E)3HYDROXY2((5METHYL1H124TRIAZOL3YL)SULFANYL)3OXOPROP1ENYL)PHENOXY)METHYL)BENZOICACID
578000290
CC1=NC(=NN1)SC(=CC2=CC=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)C(=O)O
InChI=1SC20H17N3O5Sc1122120(232212)2917(19(26)27)10134816(9513)2811142615(7314)18(24)25h210H11H21H3(H2425)(H2627)(H212223)b1710+
MFCD05725434
ZINC000006129832
ZINC6129832

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Available files

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