Geometry & MOs

Info

ID:	374239
PubChem CID:	131325732
Reduced:	BrO2C7H9 (1)
Stoich.:	AB2C7D9 (1)
Weight, g/mol:	317.93416
ΔH_f, kcal/mol:	-62.81
Dipole, Da:	3.87
IP(EA), eV:	-10.82(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-bromo-5-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

Drug info:

PubChemData

Smile

C1CC2(CC1(C2)C(=O)O)Br

DOS

IR

Vibrations