Geometry & MOs

Info

ID:	40687
PubChem CID:	8144529
Reduced:	OSN5C18H20 (1)
Stoich.:	ABC5D18E20 (1)
Weight, g/mol:	353.131031
ΔH_f, kcal/mol:	95.54
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809594
Charge, e:	0

Chem-info

IUPAC name:

2-(morpholin-4-ylmethyl)-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations