Geometry & MOs

Info

ID:	393272
PubChem CID:	135019917
Reduced:	ClSN2O4C18H25 (1)
Stoich.:	ABC2D4E18F25 (1)
Weight, g/mol:	392.151826
ΔH_f, kcal/mol:	-164.18
Dipole, Da:	2.46
IP(EA), eV:	-9.33(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydrocyclopenta[d]triazol-3a-yl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)/N=C(/CCCCCl)\N2CCC[C@H]2C(=O)OC

DOS

IR

Vibrations