Geometry & MOs

Info

ID:	39813
PubChem CID:	8142428
Reduced:	NSO4H21C22 (1)
Stoich.:	ABC4D21E22 (1)
Weight, g/mol:	226.117824
ΔH_f, kcal/mol:	-79.61
Dipole, Da:	4.27
IP(EA), eV:	-8.7(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine

Drug info:

PubChemData

Smile

CCCCOC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)C4=CC=CC=C4O3

DOS

IR

Vibrations