Geometry & MOs

Info

ID:	367059
PubChem CID:	127323044
Reduced:	ON4C20H20 (1)
Stoich.:	AB4C20D20 (1)
Weight, g/mol:	272.073182
ΔH_f, kcal/mol:	48.32
Dipole, Da:	4.6
IP(EA), eV:	-8.23(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methyl-1,3-benzoxazole

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)OC(=N2)N3CCC(CC3)C4=NC5=CC=CC=C5N4

DOS

IR

Vibrations