Geometry & MOs

Info

ID:	301544
PubChem CID:	123085006
Reduced:	BrClFOSN4H19C20 (1)
Stoich.:	ABCDEF4G19H20 (1)
Weight, g/mol:	540.03977
ΔH_f, kcal/mol:	35.88
Dipole, Da:	2.23
IP(EA), eV:	-9.29(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromo-4,5-dimethoxyphenyl)-N-[3-butyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)Br)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations