Geometry & MOs

Info

ID:	85981
PubChem CID:	49880798
Reduced:	SO3N4H24C26 (1)
Stoich.:	AB3C4D24E26 (1)
Weight, g/mol:	374.141262
ΔH_f, kcal/mol:	11.68
Dipole, Da:	3.47
IP(EA), eV:	-8.89(-0.44)
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-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations