Geometry & MOs

Info

ID:	86081
PubChem CID:	49881703
Reduced:	OS2N4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	411.107519
ΔH_f, kcal/mol:	44.6
Dipole, Da:	7.05
IP(EA), eV:	-8.87(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=CC=CC=C2)CSC3=CC=CC=C3

DOS

IR

Vibrations