Geometry & MOs

Info

ID:	126580
PubChem CID:	50968546
Reduced:	ClO2N6C17H23 (1)
Stoich.:	AB2C6D17E23 (1)
Weight, g/mol:	270.111676
ΔH_f, kcal/mol:	-18.39
Dipole, Da:	2.87
IP(EA), eV:	-8.43(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)CN2CCN(CC2)C3=NC(=NC(=C3)N)N)Cl)OC

DOS

IR

Vibrations