Geometry & MOs

Info

ID:	86393
PubChem CID:	49884862
Reduced:	SN4O5C24H26 (1)
Stoich.:	AB4C5D24E26 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-118.5
Dipole, Da:	4.21
IP(EA), eV:	-9.1(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=CC=CC(=C4)C(=O)OC(C)C

DOS

IR

Vibrations