Geometry & MOs

Info

ID:	301339
PubChem CID:	123080430
Reduced:	BrClSN4H16C18 (1)
Stoich.:	ABCD4E16F18 (1)
Weight, g/mol:	450.068402
ΔH_f, kcal/mol:	120.2
Dipole, Da:	5.88
IP(EA), eV:	-8.81(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-chloro-4-[[[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]amino]methylidene]-6-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=CC=C2)Br)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations