Geometry & MOs

Info

ID:	347044
PubChem CID:	127271548
Reduced:	O2N5C15H25 (1)
Stoich.:	A2B5C15D25 (1)
Weight, g/mol:	239.138225
ΔH_f, kcal/mol:	-59.65
Dipole, Da:	6.61
IP(EA), eV:	-9.66(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(C1)OC2CCN(CC2)C(=O)NCCN3C=NC=N3

DOS

IR

Vibrations