Geometry & MOs

Info

ID:	86078
PubChem CID:	49881693
Reduced:	OS2N3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	446.100181
ΔH_f, kcal/mol:	41.23
Dipole, Da:	2.71
IP(EA), eV:	-8.85(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)C2=CC=CC=C2)CSC3=CC=C(C=C3)C

DOS

IR

Vibrations