Geometry & MOs

Info

ID:	86464
PubChem CID:	49885851
Reduced:	OS2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	466.045559
ΔH_f, kcal/mol:	35.99
Dipole, Da:	4.6
IP(EA), eV:	-8.95(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1C)SC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations