Geometry & MOs

Info

ID:	247001
PubChem CID:	103066257
Reduced:	ClNSF3H9C10 (1)
Stoich.:	ABCD3E9F10 (1)
Weight, g/mol:	257.075346
ΔH_f, kcal/mol:	-132.48
Dipole, Da:	3.39
IP(EA), eV:	-9.24(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(chloromethyl)prop-2-enylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

C=C(CSC1=NC=C(C=C1)C(F)(F)F)CCl

DOS

IR

Vibrations