4-[3-[(4-azanyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid

Systemtic Name: 4-[3-[(4-azanyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid Openeye Name: 4-[3-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid CAS Name: 4-[3-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)thio]propoxy]benzoic acid IUPAC Name: 4-[3-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid Traditional Name: 4-[3-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)thio]propoxy]benzoic acid Formula: C20H22N4O3S MolecularWeight: 398.47868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2=NN=C(N2N)SCCCOC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCC2=NN=C(N2N)SCCCOC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H22N4O3S/c21-24-18(12-7-15-5-2-1-3-6-15)22-23-20(24)28-14-4-13-27-17-10-8-16(9-11-17)19(25)26/h1-3,5-6,8-11H,4,7,12-14,21H2,(H,25,26)