Geometry & MOs

Info

ID:	312992
PubChem CID:	126610659
Reduced:	SN3O3H11C12 (1)
Stoich.:	AB3C3D11E12 (1)
Weight, g/mol:	338.068491
ΔH_f, kcal/mol:	-46.44
Dipole, Da:	5.68
IP(EA), eV:	-9.0(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC=C2)C(=O)O

DOS

IR

Vibrations