Geometry & MOs

Info

ID:	348567
PubChem CID:	127273678
Reduced:	ON6C17H30 (1)
Stoich.:	AB6C17D30 (1)
Weight, g/mol:	320.23246
ΔH_f, kcal/mol:	-13.19
Dipole, Da:	5.58
IP(EA), eV:	-8.8(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C(=O)CN2CCN(CC2)CCN3C=NC=N3)C

DOS

IR

Vibrations