Geometry & MOs

Info

ID:	172174
PubChem CID:	75476355
Reduced:	O2N7C14H19 (1)
Stoich.:	A2B7C14D19 (1)
Weight, g/mol:	328.139622
ΔH_f, kcal/mol:	69.16
Dipole, Da:	2.94
IP(EA), eV:	-8.66(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-nitropyridine-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1)N2CCN(CC2)CC3=NNC(=N3)C)[N+](=O)[O-]

DOS

IR

Vibrations