Geometry & MOs

Info

ID:	252437
PubChem CID:	103111405
Reduced:	O4N5C12H15 (1)
Stoich.:	A4B5C12D15 (1)
Weight, g/mol:	386.02397
ΔH_f, kcal/mol:	18.52
Dipole, Da:	13.29
IP(EA), eV:	-9.3(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NC1=CC=C(C2=NON=C12)[N+](=O)[O-]

DOS

IR

Vibrations