Geometry & MOs

Info

ID:	86083
PubChem CID:	49881712
Reduced:	OS2N6H22C24 (1)
Stoich.:	AB2C6D22E24 (1)
Weight, g/mol:	440.170454
ΔH_f, kcal/mol:	125.55
Dipole, Da:	8.1
IP(EA), eV:	-8.65(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

Drug info:

PubChemData

Smile

CN\1C2=CC=CC=C2N/C1=C(/C#N)\C(=O)CSC3=NN=C(N3CC=C)CSC4=CC=CC=C4

DOS

IR

Vibrations