2-[[4-azanyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)propan-1-one

Systemtic Name: 2-[[4-azanyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)propan-1-one Openeye Name: 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)propan-1-one CAS Name: 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]-1-(1-azepanyl)-1-propanone IUPAC Name: 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)propan-1-one Traditional Name: 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]-1-(azepan-1-yl)propan-1-one Formula: C21H31N5OS MolecularWeight: 401.56874

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)SC2=NN=C(N2N)C3=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

CC(C(=O)N1CCCCCC1)SC2=NN=C(N2N)C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C21H31N5OS/c1-15(19(27)25-13-7-5-6-8-14-25)28-20-24-23-18(26(20)22)16-9-11-17(12-10-16)21(2,3)4/h9-12,15H,5-8,13-14,22H2,1-4H3