Geometry & MOs

Info

ID:	126853
PubChem CID:	50981630
Reduced:	O2N3C20H35 (1)
Stoich.:	A2B3C20D35 (1)
Weight, g/mol:	313.117489
ΔH_f, kcal/mol:	-133.39
Dipole, Da:	8.35
IP(EA), eV:	-9.22(1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CN(CCC(=O)NC1CCCCC1)CC2CC(=O)N(C2)C3CCCC3

DOS

IR

Vibrations