Geometry & MOs

Info

ID:	253461
PubChem CID:	103118611
Reduced:	ClO2N4C13H15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	274.142976
ΔH_f, kcal/mol:	-15.04
Dipole, Da:	2.6
IP(EA), eV:	-9.52(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=C(N(N=N1)CC2=CC=CC=C2Cl)CCN

DOS

IR

Vibrations