Geometry & MOs

Info

ID:	136981
PubChem CID:	52134310
Reduced:	SN6C17H29 (1)
Stoich.:	AB6C17D29 (1)
Weight, g/mol:	364.168145
ΔH_f, kcal/mol:	50.18
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758024
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxopropyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1CCC2=NN=C(N2C)SCC[NH+]3CCCCC3)C

DOS

IR

Vibrations