Geometry & MOs

Info

ID:	196980
PubChem CID:	78904848
Reduced:	S2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	443.271882
ΔH_f, kcal/mol:	127.5
Dipole, Da:	1.72
IP(EA), eV:	-8.77(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[ethyl(2-phenylethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCN(CCC1=CC=CC=C1)CN2C(=S)N(N=N2)CC3=CC=CS3

DOS

IR

Vibrations