Geometry & MOs

Info

ID:	40770
PubChem CID:	8144673
Reduced:	OSN4C15H21 (1)
Stoich.:	ABC4D15E21 (1)
Weight, g/mol:	401.096963
ΔH_f, kcal/mol:	40.3
Dipole, Da:	5.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809804
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations