Geometry & MOs

Info

ID:	173506
PubChem CID:	75646994
Reduced:	S2N4O5H19C21 (1)
Stoich.:	A2B4C5D19E21 (1)
Weight, g/mol:	308.098821
ΔH_f, kcal/mol:	-33.89
Dipole, Da:	13.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.885394
Charge, e:	-1

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-(2-methylhexyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC1=CC(=NO1)[N-]S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)OC

DOS

IR

Vibrations