Geometry & MOs

Info

ID:	137009
PubChem CID:	52136719
Reduced:	ClSO2N5C14H20 (1)
Stoich.:	ABC2D5E14F20 (1)
Weight, g/mol:	269.156184
ΔH_f, kcal/mol:	-25.63
Dipole, Da:	9.44
IP(EA), eV:	-8.52(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)OC)SC1=NN=C(N1CC)C2=NN(C(=C2Cl)C)C

DOS

IR

Vibrations