Geometry & MOs

Info

ID:	86113
PubChem CID:	49881968
Reduced:	OSN2C13H13 (2)
Stoich.:	ABC2D13E13 (2)
Weight, g/mol:	452.170454
ΔH_f, kcal/mol:	28.86
Dipole, Da:	5.09
IP(EA), eV:	-8.51(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2C)SC(C)C(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4

DOS

IR

Vibrations