Geometry & MOs

Info

ID:	54673
PubChem CID:	17389080
Reduced:	BrO2N3C20H30 (1)
Stoich.:	AB2C3D20E30 (1)
Weight, g/mol:	231.057866
ΔH_f, kcal/mol:	-85.77
Dipole, Da:	13.99
IP(EA), eV:	-8.08(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile

Drug info:

PubChemData

Smile

CC[N+](CC)(CCCN1C(=CC(=O)N(C1=O)C)C)CC2=CC=CC=C2.[Br-]

DOS

IR

Vibrations