Geometry & MOs

Info

ID:	276027
PubChem CID:	103820037
Reduced:	ON2S2C12H16 (1)
Stoich.:	AB2C2D12E16 (1)
Weight, g/mol:	309.05891
ΔH_f, kcal/mol:	-8.53
Dipole, Da:	5.2
IP(EA), eV:	-8.24(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

Drug info:

PubChemData

Smile

CC(C(CO)SC)NC1=NC=CC2=C1C=CS2

DOS

IR

Vibrations