Geometry & MOs

Info

ID:	73168
PubChem CID:	48417138
Reduced:	ON4C16H16 (1)
Stoich.:	AB4C16D16 (1)
Weight, g/mol:	321.133808
ΔH_f, kcal/mol:	35.5
Dipole, Da:	5.26
IP(EA), eV:	-9.22(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=CC(=C2)CC(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations