Geometry & MOs

Info

ID:	301558
PubChem CID:	123085533
Reduced:	SO2N4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	464.224597
ΔH_f, kcal/mol:	36.86
Dipole, Da:	8.14
IP(EA), eV:	-8.48(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[[3-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]imino]-1-(2-hexoxyphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)CSC2=NN=CN2/N=C\C3=C(C=C(C=C3)OC)OC

DOS

IR

Vibrations