Geometry & MOs

Info

ID:	73855
PubChem CID:	48420745
Reduced:	ClN4O4H15C18 (1)
Stoich.:	AB4C4D15E18 (1)
Weight, g/mol:	359.114903
ΔH_f, kcal/mol:	-2.6
Dipole, Da:	3.15
IP(EA), eV:	-10.02(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-propan-2-yl-1H-pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(=O)OC(CN2C=NC=N2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations