Geometry & MOs

Info

ID:	207323
PubChem CID:	80377729
Reduced:	OF2N2C14H14 (1)
Stoich.:	AB2C2D14E14 (1)
Weight, g/mol:	312.125612
ΔH_f, kcal/mol:	-96.26
Dipole, Da:	6.2
IP(EA), eV:	-9.72(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(5-propyl-1H-1,2,4-triazole-3-carbonyl)thiomorpholine-3-carboxylate

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)CC2=C(C=CC=C2F)F)C#N

DOS

IR

Vibrations