2-[3-[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]ethanoic acid

Systemtic Name: 2-[3-[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]ethanoic acid Openeye Name: 2-[3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]sulfanyl-5-(2-thienyl)-1,2,4-triazol-4-yl]acetic acid CAS Name: 2-[3-[[2-(1-adamantylmethylamino)-2-oxoethyl]thio]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetic acid IUPAC Name: 2-[3-[2-(1-adamantylmethylamino)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetic acid Traditional Name: 2-[3-[[2-(1-adamantylmethylamino)-2-keto-ethyl]thio]-5-(2-thienyl)-1,2,4-triazol-4-yl]acetic acid Formula: C21H26N4O3S2 MolecularWeight: 446.58614

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNC(=O)CSC4=NN=C(N4CC(=O)O)C5=CC=CS5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=O)CSC4=NN=C(N4CC(=O)O)C5=CC=CS5

InChI

InChI=1S/C21H26N4O3S2/c26-17(22-12-21-7-13-4-14(8-21)6-15(5-13)9-21)11-30-20-24-23-19(16-2-1-3-29-16)25(20)10-18(27)28/h1-3,13-15H,4-12H2,(H,22,26)(H,27,28)