Geometry & MOs

Info

ID:	36242
PubChem CID:	7982313
Reduced:	ClSO3N5C15H18 (1)
Stoich.:	ABC3D5E15F18 (1)
Weight, g/mol:	406.066653
ΔH_f, kcal/mol:	-81.39
Dipole, Da:	3.7
IP(EA), eV:	-9.18(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)NC(=O)N)SC1=NNC(=N1)C2=C(C=CC(=C2)Cl)OC

DOS

IR

Vibrations