Geometry & MOs

Info

ID:	442349
PubChem CID:	135251491
Reduced:	SO2N7C26H33 (1)
Stoich.:	AB2C7D26E33 (1)
Weight, g/mol:	349.226646
ΔH_f, kcal/mol:	-6.03
Dipole, Da:	5.22
IP(EA), eV:	-8.31(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-tert-butyl-2-(4-tert-butylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=CC=CC(=N2)C(=O)NC3=CC4=C(N=C3N5CCCCC5)N=C(S4)N6CCOCC6

DOS

IR

Vibrations