Geometry & MOs

Info

ID:	347039
PubChem CID:	127271543
Reduced:	OSN7C13H19 (1)
Stoich.:	ABC7D13E19 (1)
Weight, g/mol:	334.24811
ΔH_f, kcal/mol:	49.22
Dipole, Da:	6.36
IP(EA), eV:	-9.12(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(cyclohexylmethyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CSC=N2)C(=O)NCCN3C=NC=N3

DOS

IR

Vibrations