Geometry & MOs

Info

ID:	443810
PubChem CID:	135260044
Reduced:	N2O2C25H28 (1)
Stoich.:	A2B2C25D28 (1)
Weight, g/mol:	199.085795
ΔH_f, kcal/mol:	-26.61
Dipole, Da:	6.53
IP(EA), eV:	-8.82(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-aminotriazol-2-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC3=CC=CC=C3C=C2)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations