Geometry & MOs

Info

ID:	438276
PubChem CID:	135228006
Reduced:	N5C27H31 (1)
Stoich.:	A5B27C31 (1)
Weight, g/mol:	387.20591
ΔH_f, kcal/mol:	122.41
Dipole, Da:	3.85
IP(EA), eV:	-8.32(-0.22)
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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC(C2=CC=CC=N2)N(C=C)C3=C(C=CC(=C3)C(=NC)/C(=N\N)/C)C

DOS

IR

Vibrations