Geometry & MOs

Info

ID:	133357
PubChem CID:	51515192
Reduced:	SN3O4C21H32 (1)
Stoich.:	AB3C4D21E32 (1)
Weight, g/mol:	462.055826
ΔH_f, kcal/mol:	-149.7
Dipole, Da:	9.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776124
Charge, e:	-1

Chem-info

IUPAC name:

4-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCC(C)(C)C1CCC(CC1)NC(=O)CSC2=NC(=O)C(=C(N2)C)CCC(=O)[O-]

DOS

IR

Vibrations