Geometry & MOs

Info

ID:	301778
PubChem CID:	123095035
Reduced:	BrSO4N5C22H24 (1)
Stoich.:	ABC4D5E22F24 (1)
Weight, g/mol:	401.098017
ΔH_f, kcal/mol:	41.94
Dipole, Da:	4.96
IP(EA), eV:	-8.96(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Br)OC)OC)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations