Geometry & MOs

Info

ID:	145848
PubChem CID:	53601801
Reduced:	N2O2F3C17H25 (1)
Stoich.:	A2B2C3D17E25 (1)
Weight, g/mol:	331.110296
ΔH_f, kcal/mol:	-228.18
Dipole, Da:	5.44
IP(EA), eV:	-9.0(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CCOCCN1CCN(CC1)CC(C2=CC=CC=C2C(F)(F)F)O

DOS

IR

Vibrations