Geometry & MOs

Info

ID:	40658
PubChem CID:	8144483
Reduced:	ClOSN4C18H24 (1)
Stoich.:	ABCD4E18F24 (1)
Weight, g/mol:	401.120285
ΔH_f, kcal/mol:	36.18
Dipole, Da:	6.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755378
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(C1)N2C(=NN(C2=S)C[NH+]3CCOCC3)C4=CC=CC=C4Cl

DOS

IR

Vibrations