Geometry & MOs

Info

ID:	301414
PubChem CID:	123080717
Reduced:	SCl2O2N4C22H24 (1)
Stoich.:	AB2C2D4E22F24 (1)
Weight, g/mol:	456.17506
ΔH_f, kcal/mol:	23.63
Dipole, Da:	7.06
IP(EA), eV:	-8.7(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[3-(2-methylpropoxy)phenyl]methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C(=C(C=C2)OC)OC)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations