Geometry & MOs

Info

ID:	137788
PubChem CID:	52263190
Reduced:	SN2O3C19H32 (1)
Stoich.:	AB2C3D19E32 (1)
Weight, g/mol:	397.133437
ΔH_f, kcal/mol:	-123.38
Dipole, Da:	4.81
IP(EA), eV:	-8.91(0.22)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[3-[(4-hydroxy-3-methoxyphenyl)methylamino]-3-oxopropyl]-5-(3-methylphenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCC(CC)[C@@H](CNS(=O)(=O)CCC1=CC=CC=C1)N2CCOCC2

DOS

IR

Vibrations