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

Systemtic Name: 4-[3-[(4-azanyl-5-butyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid Openeye Name: 4-[3-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid CAS Name: 4-[3-[(4-amino-5-butyl-1,2,4-triazol-3-yl)thio]propoxy]benzoic acid IUPAC Name: 4-[3-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzoic acid Traditional Name: 4-[3-[(4-amino-5-butyl-1,2,4-triazol-3-yl)thio]propoxy]benzoic acid Formula: C16H22N4O3S MolecularWeight: 350.43588

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1N)SCCCOC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCC1=NN=C(N1N)SCCCOC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H22N4O3S/c1-2-3-5-14-18-19-16(20(14)17)24-11-4-10-23-13-8-6-12(7-9-13)15(21)22/h6-9H,2-5,10-11,17H2,1H3,(H,21,22)