Geometry & MOs

Info

ID:	301593
PubChem CID:	123087413
Reduced:	BrOSN4H25C26 (1)
Stoich.:	ABCD4E25F26 (1)
Weight, g/mol:	565.07832
ΔH_f, kcal/mol:	107.48
Dipole, Da:	4.96
IP(EA), eV:	-8.89(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-benzyl-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitro-4-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCOC1=CC=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)Br)CC4=CC=CC=C4

DOS

IR

Vibrations