Geometry & MOs

Info

ID:	86488
PubChem CID:	49886091
Reduced:	ClOS2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	460.115832
ΔH_f, kcal/mol:	26.9
Dipole, Da:	4.09
IP(EA), eV:	-8.89(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=C(C=C1)Cl)SC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations