Geometry & MOs

Info

ID:	40017
PubChem CID:	8143427
Reduced:	SN4C16H23 (1)
Stoich.:	AB4C16D23 (1)
Weight, g/mol:	302.156518
ΔH_f, kcal/mol:	72.7
Dipole, Da:	13.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.149226
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations