Geometry & MOs

Info

ID:	120933
PubChem CID:	50751053
Reduced:	FOSN6H21C24 (1)
Stoich.:	ABCD6E21F24 (1)
Weight, g/mol:	298.179361
ΔH_f, kcal/mol:	46.47
Dipole, Da:	4.91
IP(EA), eV:	-9.13(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]-cyclohexylmethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=NC(=CS2)CC(=O)NC3=NC4=CC=CC=C4N3)C)CC5=CC(=CC=C5)F

DOS

IR

Vibrations