2-[(4-azanyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

Systemtic Name: 2-[(4-azanyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 2-[(4-amino-5-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)thio]methyl]benzoate IUPAC Name: 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4-amino-5-isopropyl-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C13H15N4O2S- MolecularWeight: 291.3488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NN=C(N1N)SCC2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

CC(C)C1=NN=C(N1N)SCC2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/C13H16N4O2S/c1-8(2)11-15-16-13(17(11)14)20-7-9-5-3-4-6-10(9)12(18)19/h3-6,8H,7,14H2,1-2H3,(H,18,19)/p-1