[3-(3-azanyl-3-oxidanylidene-propyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-bis(2-cyanoethyl)azanium

Systemtic Name: [3-(3-azanyl-3-oxidanylidene-propyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-bis(2-cyanoethyl)azanium Openeye Name: [3-(3-amino-3-oxo-propyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl-bis(2-cyanoethyl)ammonium CAS Name: [3-(3-amino-3-oxopropyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-bis(2-cyanoethyl)ammonium IUPAC Name: [3-(3-amino-3-oxopropyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-bis(2-cyanoethyl)azanium Traditional Name: [3-(3-amino-3-keto-propyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl-bis(2-cyanoethyl)ammonium Formula: C13H20N7OS+ MolecularWeight: 322.4092

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN(C1=S)C[NH+](CCC#N)CCC#N)CCC(=O)N

Isomeric SMILES

CN1C(=NN(C1=S)C[NH+](CCC#N)CCC#N)CCC(=O)N

InChI

InChI=1S/C13H19N7OS/c1-18-12(5-4-11(16)21)17-20(13(18)22)10-19(8-2-6-14)9-3-7-15/h2-5,8-10H2,1H3,(H2,16,21)/p+1