Geometry & MOs

Info

ID:	53070
PubChem CID:	14709510
Reduced:	SN2O2H20C21 (1)
Stoich.:	AB2C2D20E21 (1)
Weight, g/mol:	227.072848
ΔH_f, kcal/mol:	41.73
Dipole, Da:	3.38
IP(EA), eV:	-8.6(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-2-(oxiran-2-ylmethyl)-4-(thiiran-2-ylmethyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1C(O1)CN2C(=C(N(C2=O)CC3CS3)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations