Geometry & MOs

Info

ID:	71969
PubChem CID:	48415669
Reduced:	O3N4C21H26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	402.216809
ΔH_f, kcal/mol:	-90.83
Dipole, Da:	4.59
IP(EA), eV:	-8.95(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,4-dimethylphenyl)-N,5-dimethyltriazole-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C(=C(N1)C(=O)N(C)CCCC2=NC3=CC=CC=C3N2)C)C(=O)OC

DOS

IR

Vibrations