Geometry & MOs

Info

ID:	40015
PubChem CID:	8143424
Reduced:	BrSN4C16H21 (1)
Stoich.:	ABC4D16E21 (1)
Weight, g/mol:	302.156518
ΔH_f, kcal/mol:	67.15
Dipole, Da:	8.47
IP(EA), eV:	-8.16(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCCN1CN2C(=S)N=C(N2)C3=CC=CC=C3Br

DOS

IR

Vibrations