Geometry & MOs

Info

ID:	64500
PubChem CID:	29201813
Reduced:	ClSN3O4H14C16 (1)
Stoich.:	ABC3D4E14F16 (1)
Weight, g/mol:	437.128838
ΔH_f, kcal/mol:	-52.98
Dipole, Da:	6.98
IP(EA), eV:	-8.91(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CONC2=NS(=O)(=O)C3=CC=CC=C32)Cl

DOS

IR

Vibrations