Geometry & MOs

Info

ID:	150286
PubChem CID:	53789974
Reduced:	ClF2C29H31 (1)
Stoich.:	AB2C29D31 (1)
Weight, g/mol:	357.207922
ΔH_f, kcal/mol:	-86.58
Dipole, Da:	4.48
IP(EA), eV:	-8.97(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(5-butyl-3-cyclopropyl-1-methyl-1,2,4-triazol-1-ium-1-yl)phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2CCC(CC2)CCC3=CC(=C(C(=C3)F)CCC4=CC=C(C=C4)Cl)F

DOS

IR

Vibrations