Geometry & MOs

Info

ID:	133067
PubChem CID:	51471667
Reduced:	SO3N5H12C14 (1)
Stoich.:	AB3C5D12E14 (1)
Weight, g/mol:	407.142739
ΔH_f, kcal/mol:	5.88
Dipole, Da:	7.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.884754
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC(=O)CSC2=NC3=C(C(=N2)[O-])NC=N3

DOS

IR

Vibrations