Geometry & MOs

Info

ID:	86118
PubChem CID:	49882009
Reduced:	O2S2N3C21H23 (1)
Stoich.:	A2B2C3D21E23 (1)
Weight, g/mol:	413.104542
ΔH_f, kcal/mol:	0.23
Dipole, Da:	6.65
IP(EA), eV:	-8.8(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-dihydroxyphenyl)-2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)OCC2=CC=CC=C2)CSC3=CC=CC=C3

DOS

IR

Vibrations