Geometry & MOs

Info

ID:	40795
PubChem CID:	8144710
Reduced:	OSN4C15H21 (1)
Stoich.:	ABC4D15E21 (1)
Weight, g/mol:	304.135782
ΔH_f, kcal/mol:	41.45
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795539
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCOCC3)C

DOS

IR

Vibrations