Geometry & MOs

Info

ID:	301634
PubChem CID:	123089315
Reduced:	BrSO2N5C23H24 (1)
Stoich.:	ABC2D5E23F24 (1)
Weight, g/mol:	429.058172
ΔH_f, kcal/mol:	79.47
Dipole, Da:	10.19
IP(EA), eV:	-8.96(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Br)OC)OCC)SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations