Geometry & MOs

Info

ID:	40755
PubChem CID:	8144649
Reduced:	N3O3C22H22 (1)
Stoich.:	A3B3C22D22 (1)
Weight, g/mol:	311.100029
ΔH_f, kcal/mol:	20.12
Dipole, Da:	7.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771814
Charge, e:	1

Chem-info

IUPAC name:

4-methyl-2-(morpholin-4-ium-4-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+](CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5CC5

DOS

IR

Vibrations