Geometry & MOs

Info

ID:	86458
PubChem CID:	49885816
Reduced:	S2O3N5H21C23 (1)
Stoich.:	A2B3C5D21E23 (1)
Weight, g/mol:	445.146013
ΔH_f, kcal/mol:	22.75
Dipole, Da:	6.0
IP(EA), eV:	-8.93(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=NC(=CS5)C

DOS

IR

Vibrations