Geometry & MOs

Info

ID:	301337
PubChem CID:	123080403
Reduced:	ClSN4C21H23 (1)
Stoich.:	ABC4D21E23 (1)
Weight, g/mol:	416.107375
ΔH_f, kcal/mol:	97.55
Dipole, Da:	7.18
IP(EA), eV:	-8.67(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]-1-(2,5-dimethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)C(C)C)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations