Geometry & MOs

Info

ID:	86487
PubChem CID:	49886086
Reduced:	ClOS2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	446.100181
ΔH_f, kcal/mol:	27.37
Dipole, Da:	4.94
IP(EA), eV:	-9.06(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations