Geometry & MOs

Info

ID:	302786
PubChem CID:	124395388
Reduced:	BrN3O3C19H20 (1)
Stoich.:	AB3C3D19E20 (1)
Weight, g/mol:	421.078239
ΔH_f, kcal/mol:	-61.78
Dipole, Da:	8.99
IP(EA), eV:	-8.77(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)Br)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C

DOS

IR

Vibrations