N-(1-adamantylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide

Systemtic Name: N-(1-adamantylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-(1-adamantylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-(1-adamantylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-(1-adamantylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-(1-adamantylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NCC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NCC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O3S/c1-25-12-23-24-20(25)30-18-3-2-16(7-17(18)26(28)29)19(27)22-11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,27)