Geometry & MOs

Info

ID:	137050
PubChem CID:	52144685
Reduced:	SN6C17H27 (1)
Stoich.:	AB6C17D27 (1)
Weight, g/mol:	350.188881
ΔH_f, kcal/mol:	76.66
Dipole, Da:	4.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753578
Charge, e:	0

Chem-info

IUPAC name:

N-propan-2-yl-2-[[4-propan-2-yl-5-(2-propylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=CC=N1)C2=NN=C(N2CC=C)SCC[NH+]3CCCCC3

DOS

IR

Vibrations