Geometry & MOs

Info

ID:	86030
PubChem CID:	49881145
Reduced:	SCl2O3N4H20C25 (1)
Stoich.:	AB2C3D4E20F25 (1)
Weight, g/mol:	387.071134
ΔH_f, kcal/mol:	-10.1
Dipole, Da:	5.97
IP(EA), eV:	-9.01(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=CC(=C1)Cl)Cl)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations