Geometry & MOs

Info

ID:	252467
PubChem CID:	103111588
Reduced:	IN3O3C12H16 (1)
Stoich.:	AB3C3D12E16 (1)
Weight, g/mol:	294.088353
ΔH_f, kcal/mol:	-24.48
Dipole, Da:	7.56
IP(EA), eV:	-9.17(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NC1=C(C=C(C=C1)I)[N+](=O)[O-]

DOS

IR

Vibrations