Geometry & MOs

Info

ID:	40688
PubChem CID:	8144530
Reduced:	OSN5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	335.134186
ΔH_f, kcal/mol:	77.7
Dipole, Da:	3.78
IP(EA), eV:	-8.45(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-cyclopropyl-5-(2-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1COCCN1CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations