Geometry & MOs

Info

ID:	374643
PubChem CID:	131342081
Reduced:	BrO2C13H15 (1)
Stoich.:	AB2C13D15 (1)
Weight, g/mol:	240.140868
ΔH_f, kcal/mol:	-68.54
Dipole, Da:	3.96
IP(EA), eV:	-9.49(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)Br)C(=O)C2CCCOC2

DOS

IR

Vibrations