Geometry & MOs

Info

ID:	126454
PubChem CID:	50965582
Reduced:	ON4C13H20 (1)
Stoich.:	AB4C13D20 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	-18.75
Dipole, Da:	3.8
IP(EA), eV:	-8.88(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-7-methylchromen-2-one

Drug info:

PubChemData

Smile

COC1=NC=NC(=C1)NCC23CCCN2CCC3

DOS

IR

Vibrations