Geometry & MOs

Info

ID:	81657
PubChem CID:	49854974
Reduced:	N4O5C26H32 (1)
Stoich.:	A4B5C26D32 (1)
Weight, g/mol:	288.144178
ΔH_f, kcal/mol:	-175.54
Dipole, Da:	6.03
IP(EA), eV:	-8.3(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-(111C)methylphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(N1)C(=CC=C2)[C@@H]3C4=C(CN(C4=O)C(=O)COC)N[C@@H]5CCCC[C@H]5N3C(=O)COC

DOS

IR

Vibrations