Geometry & MOs

Info

ID:	130733
PubChem CID:	51097475
Reduced:	ClN3O3C16H16 (1)
Stoich.:	AB3C3D16E16 (1)
Weight, g/mol:	311.138225
ΔH_f, kcal/mol:	-89.78
Dipole, Da:	2.51
IP(EA), eV:	-9.44(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)CNC(=O)CCNC(=O)C2=CC(=C(C=C2)O)Cl

DOS

IR

Vibrations