(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(phenylmethyl)-propyl-azanium

Systemtic Name: (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(phenylmethyl)-propyl-azanium Openeye Name: benzyl-[[4-cyclopropyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]-propyl-ammonium CAS Name: (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(phenylmethyl)-propylammonium IUPAC Name: benzyl-[(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propylazanium Traditional Name: benzyl-[[4-cyclopropyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]-propyl-ammonium Formula: C21H26N5S+ MolecularWeight: 380.52964

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+](CC1=CC=CC=C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4CC4

Isomeric SMILES

CCC[NH+](CC1=CC=CC=C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4CC4

InChI

InChI=1S/C21H25N5S/c1-2-14-24(15-17-6-4-3-5-7-17)16-25-21(27)26(19-8-9-19)20(23-25)18-10-12-22-13-11-18/h3-7,10-13,19H,2,8-9,14-16H2,1H3/p+1