Geometry & MOs

Info

ID:	40769
PubChem CID:	8144671
Reduced:	FOSN4C20H22 (1)
Stoich.:	ABCD4E20F22 (1)
Weight, g/mol:	305.143607
ΔH_f, kcal/mol:	30.5
Dipole, Da:	3.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.787133
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C(=N2)CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations