ethyl 5-[2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1-methyl-pyrazole-4-carboxylate

Systemtic Name: ethyl 5-[2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1-methyl-pyrazole-4-carboxylate Openeye Name: ethyl 5-[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1-methyl-pyrazole-4-carboxylate CAS Name: 5-[[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-1-oxobutyl]amino]-1-methyl-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1-methylpyrazole-4-carboxylate Traditional Name: 5-[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]butanoylamino]-1-methyl-pyrazole-4-carboxylic acid ethyl ester Formula: C21H27N7O3S MolecularWeight: 457.54918

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=NN1C)C(=O)OCC)N2C(=NN=C2SCCC3=CC=CC=C3)N

Isomeric SMILES

CCC(C(=O)NC1=C(C=NN1C)C(=O)OCC)N2C(=NN=C2SCCC3=CC=CC=C3)N

InChI

InChI=1S/C21H27N7O3S/c1-4-16(18(29)24-17-15(13-23-27(17)3)19(30)31-5-2)28-20(22)25-26-21(28)32-12-11-14-9-7-6-8-10-14/h6-10,13,16H,4-5,11-12H2,1-3H3,(H2,22,25)(H,24,29)