1-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]carbonylamino]thiourea

Systemtic Name: 1-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]carbonylamino]thiourea Openeye Name: 1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea CAS Name: 1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-[[[3-nitro-4-(1H-1,2,4-triazol-5-ylthio)phenyl]-oxomethyl]amino]thiourea IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea Traditional Name: 1-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoyl]amino]thiourea Formula: C21H19N9O4S2 MolecularWeight: 525.56346

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NNC(=O)C3=CC(=C(C=C3)SC4=NC=NN4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NNC(=O)C3=CC(=C(C=C3)SC4=NC=NN4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N9O4S2/c1-12-17(19(32)29(28(12)2)14-6-4-3-5-7-14)24-20(35)26-25-18(31)13-8-9-16(15(10-13)30(33)34)36-21-22-11-23-27-21/h3-11H,1-2H3,(H,25,31)(H,22,23,27)(H2,24,26,35)