3-(1-adamantylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione

Systemtic Name: 3-(1-adamantylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione Openeye Name: 3-(1-adamantylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione CAS Name: 3-(1-adamantylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione IUPAC Name: 3-(1-adamantylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione Traditional Name: 3-(1-adamantylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)N3C(=NNC3=S)CC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)N3C(=NNC3=S)CC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C21H25N3O2S/c27-20-23-22-19(12-21-9-13-5-14(10-21)7-15(6-13)11-21)24(20)16-1-2-17-18(8-16)26-4-3-25-17/h1-2,8,13-15H,3-7,9-12H2,(H,23,27)