Geometry & MOs

Info

ID:	443814
PubChem CID:	135260048
Reduced:	ClN2O3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	229.09636
ΔH_f, kcal/mol:	-93.71
Dipole, Da:	5.22
IP(EA), eV:	-9.09(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-aminotriazol-2-yl)methyl]-2-methoxybenzonitrile

Drug info:

PubChemData

Smile

CC1CN(CC(N1CC2=CC=C(C=C2)C(=O)O)C)C(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations