Geometry & MOs

Info

ID:	355246
PubChem CID:	127288178
Reduced:	O2N4H12C13 (1)
Stoich.:	A2B4C12D13 (1)
Weight, g/mol:	285.122575
ΔH_f, kcal/mol:	9.93
Dipole, Da:	4.72
IP(EA), eV:	-10.1(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-methyl-1,3-oxazol-4-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C)C(C#N)C(=O)C2=C(OC=N2)C

DOS

IR

Vibrations