Geometry & MOs

Info

ID:	86481
PubChem CID:	49886043
Reduced:	OS2F3N4C22H23 (1)
Stoich.:	AB2C3D4E22F23 (1)
Weight, g/mol:	480.061209
ΔH_f, kcal/mol:	-121.25
Dipole, Da:	3.08
IP(EA), eV:	-8.79(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1C(F)(F)F)SC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations