Geometry & MOs

Info

ID:	85986
PubChem CID:	49880829
Reduced:	SN4O5C23H26 (1)
Stoich.:	AB4C5D23E26 (1)
Weight, g/mol:	445.146013
ΔH_f, kcal/mol:	-104.05
Dipole, Da:	6.25
IP(EA), eV:	-8.35(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(3-phenoxypropylsulfanyl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=C(C=C1)OC)OC)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations