Geometry & MOs

Info

ID:	133350
PubChem CID:	51512959
Reduced:	OSN4C20H21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	387.109114
ΔH_f, kcal/mol:	62.95
Dipole, Da:	4.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923935
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN=C(N2CCC(=O)N[C@@H](C)C3=CC=CC=C3)[S-]

DOS

IR

Vibrations