5-[(4-butoxyphenyl)methyl]-4-(phenylcarbamothioylamino)-1,2,4-triazole-3-thiolate

Systemtic Name: 5-[(4-butoxyphenyl)methyl]-4-(phenylcarbamothioylamino)-1,2,4-triazole-3-thiolate Openeye Name: 5-[(4-butoxyphenyl)methyl]-4-(phenylcarbamothioylamino)-1,2,4-triazole-3-thiolate CAS Name: 4-[[anilino(sulfanylidene)methyl]amino]-5-[(4-butoxyphenyl)methyl]-1,2,4-triazole-3-thiolate IUPAC Name: 5-[(4-butoxyphenyl)methyl]-4-(phenylcarbamothioylamino)-1,2,4-triazole-3-thiolate Traditional Name: 5-(4-butoxybenzyl)-4-(phenylthiocarbamoylamino)-1,2,4-triazole-3-thiolate Formula: C20H22N5OS2- MolecularWeight: 412.55158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)CC2=NN=C(N2NC(=S)NC3=CC=CC=C3)[S-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)CC2=NN=C(N2NC(=S)NC3=CC=CC=C3)[S-]

InChI

InChI=1S/C20H23N5OS2/c1-2-3-13-26-17-11-9-15(10-12-17)14-18-22-23-20(28)25(18)24-19(27)21-16-7-5-4-6-8-16/h4-12H,2-3,13-14H2,1H3,(H,23,28)(H2,21,24,27)/p-1