Geometry & MOs

Info

ID:	124397
PubChem CID:	50881738
Reduced:	ClN3O5C18H18 (1)
Stoich.:	AB3C5D18E18 (1)
Weight, g/mol:	290.116761
ΔH_f, kcal/mol:	-87.17
Dipole, Da:	9.45
IP(EA), eV:	-9.05(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dimethylphenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2Cl)[N+](=O)[O-])N3CCOCC3

DOS

IR

Vibrations