Geometry & MOs

Info

ID:	20705
PubChem CID:	585284
Reduced:	OSN3C20H23 (1)
Stoich.:	ABC3D20E23 (1)
Weight, g/mol:	353.156184
ΔH_f, kcal/mol:	36.89
Dipole, Da:	7.3
IP(EA), eV:	-8.85(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole-3-thiol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NN=C2S)COC3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations