Geometry & MOs

Info

ID:	133358
PubChem CID:	51515205
Reduced:	SCl2O2N5H18C20 (1)
Stoich.:	AB2C2D5E18F20 (1)
Weight, g/mol:	379.159258
ΔH_f, kcal/mol:	26.18
Dipole, Da:	7.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.947854
Charge, e:	-1

Chem-info

IUPAC name:

4-benzyl-5-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(N2CC(=O)N(C)CC(=O)NC3=C(C=CC=C3Cl)Cl)[S-]

DOS

IR

Vibrations