Geometry & MOs

Info

ID:	253443
PubChem CID:	103118459
Reduced:	ON2C5H9 (2)
Stoich.:	AB2C5D9 (2)
Weight, g/mol:	312.078932
ΔH_f, kcal/mol:	-50.28
Dipole, Da:	3.89
IP(EA), eV:	-9.88(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-[(2-chloro-3-fluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC(C)CN1C(=C(N=N1)C(=O)OC)CCN

DOS

IR

Vibrations