Geometry & MOs

Info

ID:	25265
PubChem CID:	621787
Reduced:	BrNOH12C13 (1)
Stoich.:	ABCD12E13 (1)
Weight, g/mol:	293.119798
ΔH_f, kcal/mol:	0.79
Dipole, Da:	6.99
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(5-ethyl-5-phenyl-3-sulfanyl-1H-1,2,4-triazol-2-yl)acetate

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=C(N1)C=CC(=C2)Br)CC=C

DOS

IR

Vibrations