Geometry & MOs

Info

ID:	31690
PubChem CID:	856096
Reduced:	ON2H14C17 (1)
Stoich.:	AB2C14D17 (1)
Weight, g/mol:	324.140868
ΔH_f, kcal/mol:	26.32
Dipole, Da:	2.8
IP(EA), eV:	-9.02(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=C1)C(=O)NC3=CC=CC=C3

DOS

IR

Vibrations