Geometry & MOs

Info

ID:	301397
PubChem CID:	123080684
Reduced:	BrClOSN4C23H26 (1)
Stoich.:	ABCDE4F23G26 (1)
Weight, g/mol:	524.120438
ΔH_f, kcal/mol:	58.48
Dipole, Da:	4.97
IP(EA), eV:	-8.69(-1.05)
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-chloro-4-phenylmethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations