Geometry & MOs

Info

ID:	40540
PubChem CID:	8144297
Reduced:	OSN4C15H21 (1)
Stoich.:	ABC4D15E21 (1)
Weight, g/mol:	307.122872
ΔH_f, kcal/mol:	42.69
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793275
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2C=NN(C2=S)C[NH+]3CCOCC3

DOS

IR

Vibrations