Geometry & MOs

Info

ID:	301664
PubChem CID:	123090451
Reduced:	SCl2N5C24H25 (1)
Stoich.:	AB2C5D24E25 (1)
Weight, g/mol:	452.039601
ΔH_f, kcal/mol:	106.75
Dipole, Da:	9.77
IP(EA), eV:	-8.51(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CN(C3=CC=CC=C32)CC)SCC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations