Geometry & MOs

Info

ID:	302527
PubChem CID:	124365837
Reduced:	SN3O3C24H33 (1)
Stoich.:	AB3C3D24E33 (1)
Weight, g/mol:	302.01671
ΔH_f, kcal/mol:	-82.82
Dipole, Da:	1.96
IP(EA), eV:	-8.09(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4S)-3-(4-bromophenyl)-4,5-dihydrotriazol-4-yl]pyridine

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)CN2CCC[C@H](C2)[C@H](C3=NC=CS3)NC(=O)C4CCCC4

DOS

IR

Vibrations