Geometry & MOs

Info

ID:	369105
PubChem CID:	127331265
Reduced:	ON6C18H24 (1)
Stoich.:	AB6C18D24 (1)
Weight, g/mol:	396.26376
ΔH_f, kcal/mol:	30.15
Dipole, Da:	3.44
IP(EA), eV:	-8.89(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(cyclohexylmethyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CCN2CCN(CC2C1)C(=O)NCC3=CC(=CC=C3)N4C=NC=N4

DOS

IR

Vibrations