Geometry & MOs

Info

ID:	86091
PubChem CID:	49881779
Reduced:	OS2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	470.144633
ΔH_f, kcal/mol:	50.11
Dipole, Da:	2.93
IP(EA), eV:	-8.62(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations