Geometry & MOs

Info

ID:	40539
PubChem CID:	8144295
Reduced:	ClOSN4C13H16 (1)
Stoich.:	ABCD4E13F16 (1)
Weight, g/mol:	305.143607
ΔH_f, kcal/mol:	54.15
Dipole, Da:	3.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756106
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C=N2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations