Geometry & MOs

Info

ID:	301433
PubChem CID:	123080761
Reduced:	ClOSN4C21H23 (1)
Stoich.:	ABCD4E21F23 (1)
Weight, g/mol:	452.039601
ΔH_f, kcal/mol:	66.03
Dipole, Da:	6.27
IP(EA), eV:	-8.76(-0.9)
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-(2,6-dichlorophenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations