Geometry & MOs

Info

ID:	440806
PubChem CID:	135231560
Reduced:	NSO2C21H21 (1)
Stoich.:	ABC2D21E21 (1)
Weight, g/mol:	313.078659
ΔH_f, kcal/mol:	14.59
Dipole, Da:	3.84
IP(EA), eV:	-8.16(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC#CC1=CC2=C(C=C1)OC3=C2C=C(C=C3)/C(=N/S(=O)C(C)(C)C)/C

DOS

IR

Vibrations