Geometry & MOs

Info

ID:	142971
PubChem CID:	53125240
Reduced:	OF3N5H14C21 (1)
Stoich.:	AB3C5D14E21 (1)
Weight, g/mol:	395.141596
ΔH_f, kcal/mol:	-46.27
Dipole, Da:	4.94
IP(EA), eV:	-9.46(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-ethoxyphenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2C(=C(N=N2)C(=O)NC3=CC(=CC(=C3)F)F)C4=CN=CC=C4)F

DOS

IR

Vibrations