Geometry & MOs

Info

ID:	86123
PubChem CID:	49882079
Reduced:	SN3O4C20H25 (1)
Stoich.:	AB3C4D20E25 (1)
Weight, g/mol:	495.161663
ΔH_f, kcal/mol:	-93.43
Dipole, Da:	5.55
IP(EA), eV:	-8.89(-0.51)
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-naphthalen-1-yloxyethylsulfanyl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SC(C)C(=O)OC(C)C

DOS

IR

Vibrations