Geometry & MOs

Info

ID:	68831
PubChem CID:	46509176
Reduced:	O3N5C24H25 (1)
Stoich.:	A3B5C24D25 (1)
Weight, g/mol:	403.212058
ΔH_f, kcal/mol:	-3.01
Dipole, Da:	4.64
IP(EA), eV:	-8.99(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCCC(C3)C4=NC5=CC=CC=C5N4

DOS

IR

Vibrations