Geometry & MOs

Info

ID:	40585
PubChem CID:	8144379
Reduced:	SO2N4C18H27 (1)
Stoich.:	AB2C4D18E27 (1)
Weight, g/mol:	362.177647
ΔH_f, kcal/mol:	-6.48
Dipole, Da:	4.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790468
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN1C(=NN(C1=S)C[NH+]2CCOCC2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations