Geometry & MOs

Info

ID:	399448
PubChem CID:	135040320
Reduced:	NSO2F3C7H12 (1)
Stoich.:	ABC2D3E7F12 (1)
Weight, g/mol:	241.142641
ΔH_f, kcal/mol:	-228.03
Dipole, Da:	3.37
IP(EA), eV:	-9.11(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R)-3-[4-(4-hydroxybutyl)triazol-1-yl]-2-methylpropanoate

Drug info:

PubChemData

Smile

C1COCCN1CCS(=O)C(F)(F)F

DOS

IR

Vibrations