4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid

Systemtic Name: 4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid Openeye Name: 4-[(E)-(3-cyclohexyl-5-thioxo-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid CAS Name: 4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid IUPAC Name: 4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid Traditional Name: 4-[(E)-(3-cyclohexyl-5-thioxo-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid Formula: C16H18N4O2S MolecularWeight: 330.40472

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NNC(=S)N2N=CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1CCC(CC1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H18N4O2S/c21-15(22)13-8-6-11(7-9-13)10-17-20-14(18-19-16(20)23)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,19,23)(H,21,22)/b17-10+