Geometry & MOs

Info

ID:	159365
PubChem CID:	57269706
Reduced:	O3N4H17C18 (1)
Stoich.:	A3B4C17D18 (1)
Weight, g/mol:	164.966669
ΔH_f, kcal/mol:	46.32
Dipole, Da:	9.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.944627
Charge, e:	0

Chem-info

IUPAC name:

4-sulfinosulfanyl-2H-triazole

Drug info:

PubChemData

Smile

C[N+]1=C2CC(=N)C(=O)C3=C2C(=CN3CC4=CC=C(C=C4)[N+](=O)[O-])CC1

DOS

IR

Vibrations