Geometry & MOs

Info

ID:	253475
PubChem CID:	103118675
Reduced:	ON3C6H9 (2)
Stoich.:	AB3C6D9 (2)
Weight, g/mol:	294.088353
ΔH_f, kcal/mol:	-0.7
Dipole, Da:	8.07
IP(EA), eV:	-9.4(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=C(N(N=N1)CCCN2C=CN=C2)CCN

DOS

IR

Vibrations