Geometry & MOs

Info

ID:	85960
PubChem CID:	49880646
Reduced:	SN4O4C21H22 (1)
Stoich.:	AB4C4D21E22 (1)
Weight, g/mol:	353.119798
ΔH_f, kcal/mol:	-65.86
Dipole, Da:	6.48
IP(EA), eV:	-8.52(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=CC(=CC=C4)OC

DOS

IR

Vibrations