Geometry & MOs

Info

ID:	55633
PubChem CID:	17395700
Reduced:	OSN3C16H21 (1)
Stoich.:	ABC3D16E21 (1)
Weight, g/mol:	311.00918
ΔH_f, kcal/mol:	-0.5
Dipole, Da:	6.4
IP(EA), eV:	-8.69(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C(=O)C(C)SC2=NNC(=N2)C(C)C

DOS

IR

Vibrations