Geometry & MOs

Info

ID:	312996
PubChem CID:	126610668
Reduced:	SN3O3C13H15 (1)
Stoich.:	AB3C3D13E15 (1)
Weight, g/mol:	408.10046
ΔH_f, kcal/mol:	-49.4
Dipole, Da:	2.19
IP(EA), eV:	-8.76(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=C(C=CC=C2OC)OC

DOS

IR

Vibrations