Geometry & MOs

Info

ID:	301485
PubChem CID:	123081736
Reduced:	SCl2N4C20H20 (1)
Stoich.:	AB2C4D20E20 (1)
Weight, g/mol:	476.120438
ΔH_f, kcal/mol:	98.31
Dipole, Da:	9.24
IP(EA), eV:	-8.87(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)C)SCC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations