Geometry & MOs

Info

ID:	40014
PubChem CID:	8143421
Reduced:	BrSN4C16H22 (1)
Stoich.:	ABC4D16E22 (1)
Weight, g/mol:	380.06703
ΔH_f, kcal/mol:	64.25
Dipole, Da:	12.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.093857
Charge, e:	0

Chem-info

IUPAC name:

5-(2-bromophenyl)-2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=S)N=C(N2)C3=CC=CC=C3Br

DOS

IR

Vibrations