Geometry & MOs

Info

ID:	40041
PubChem CID:	8143474
Reduced:	OSN5C22H31 (1)
Stoich.:	ABC5D22E31 (1)
Weight, g/mol:	330.187818
ΔH_f, kcal/mol:	2.34
Dipole, Da:	2.95
IP(EA), eV:	-8.45(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCCN1CN2C(=S)N3C4=CC=CC=C4C(=O)N(C3=N2)CCC(C)C

DOS

IR

Vibrations