Geometry & MOs

Info

ID:	438152
PubChem CID:	135227780
Reduced:	ON6C24H24 (1)
Stoich.:	AB6C24D24 (1)
Weight, g/mol:	430.211724
ΔH_f, kcal/mol:	109.86
Dipole, Da:	9.67
IP(EA), eV:	-9.53(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3,5-dimethyltriazol-4-yl)-1-[oxan-4-yl(phenyl)methyl]benzimidazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N(N=N1)C)C2=CC(=C3C(=C2)N(C=N3)C(C4CCOCC4)C5=CC=CC=C5)C#N

DOS

IR

Vibrations