Geometry & MOs

Info

ID:	248242
PubChem CID:	103079945
Reduced:	ClSO2N4C9H9 (1)
Stoich.:	ABC2D4E9F9 (1)
Weight, g/mol:	237.097423
ΔH_f, kcal/mol:	60.35
Dipole, Da:	6.7
IP(EA), eV:	-9.04(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazol-3-amine

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)NCC2=CC=C(S2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations