Geometry & MOs

Info

ID:	245488
PubChem CID:	99445243
Reduced:	Cl2O2N3C21H27 (1)
Stoich.:	A2B2C3D21E27 (1)
Weight, g/mol:	428.168225
ΔH_f, kcal/mol:	-49.54
Dipole, Da:	2.76
IP(EA), eV:	-8.9(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-ethyl-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

Drug info:

PubChemData

Smile

CCN([C@@H](C)COC)C(=O)/C=C/C1=C(N(N=C1C)CC2=C(C=CC=C2Cl)Cl)C

DOS

IR

Vibrations