Geometry & MOs

Info

ID:	282858
PubChem CID:	103942468
Reduced:	S2O3N5H9C11 (1)
Stoich.:	A2B3C5D9E11 (1)
Weight, g/mol:	330.045647
ΔH_f, kcal/mol:	56.93
Dipole, Da:	7.27
IP(EA), eV:	-9.39(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=C(S1)SC2=NC=NC3=C2NC=N3)[N+](=O)[O-])O

DOS

IR

Vibrations