Geometry & MOs

Info

ID:	254667
PubChem CID:	103126844
Reduced:	BrSN3H12C13 (1)
Stoich.:	ABC3D12E13 (1)
Weight, g/mol:	326.060425
ΔH_f, kcal/mol:	93.18
Dipole, Da:	3.73
IP(EA), eV:	-8.77(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(5-chlorothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC2=C(C=NN2C=C1)C(CC3=CC(=CS3)Br)N

DOS

IR

Vibrations