Geometry & MOs

Info

ID:	126654
PubChem CID:	50972039
Reduced:	ON4C24H32 (1)
Stoich.:	AB4C24D32 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	10.04
Dipole, Da:	4.61
IP(EA), eV:	-8.09(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2-methyl-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC=CC=C2[C@@H]3[C@@H]4CN(C[C@@H]4[C@@H](N3)CO)C5=CC=CC=C5

DOS

IR

Vibrations