Geometry & MOs

Info

ID:	40584
PubChem CID:	8144377
Reduced:	O2S2N4C14H19 (1)
Stoich.:	A2B2C4D14E19 (1)
Weight, g/mol:	363.185472
ΔH_f, kcal/mol:	33.07
Dipole, Da:	7.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.989559
Charge, e:	1

Chem-info

IUPAC name:

5-(4-methoxyphenyl)-4-(2-methylpropyl)-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC2=NN(C(=S)S2)C[NH+]3CCOCC3

DOS

IR

Vibrations