Geometry & MOs

Info

ID:	127212
PubChem CID:	50994596
Reduced:	N3O4C28H33 (1)
Stoich.:	A3B4C28D33 (1)
Weight, g/mol:	336.137497
ΔH_f, kcal/mol:	-122.74
Dipole, Da:	4.48
IP(EA), eV:	-8.74(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CN(C)CC(=O)NC1CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4OC1)C5CCCCC5

DOS

IR

Vibrations