Geometry & MOs

Info

ID:	86063
PubChem CID:	49881554
Reduced:	O2S2N3H19C21 (1)
Stoich.:	A2B2C3D19E21 (1)
Weight, g/mol:	446.100181
ΔH_f, kcal/mol:	48.55
Dipole, Da:	4.92
IP(EA), eV:	-8.92(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2=CC3=CC=CC=C3O2)CSC4=CC=CC=C4

DOS

IR

Vibrations