Geometry & MOs

Info

ID:	253441
PubChem CID:	103118455
Reduced:	ON3H11C16 (1)
Stoich.:	AB3C11D16 (1)
Weight, g/mol:	226.142976
ΔH_f, kcal/mol:	88.98
Dipole, Da:	5.75
IP(EA), eV:	-9.61(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-butyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C#N)C(=O)C2=C3C=CC=CN3N=C2

DOS

IR

Vibrations