Geometry & MOs

Info

ID:	390076
PubChem CID:	134996955
Reduced:	ON3H17C22 (1)
Stoich.:	AB3C17D22 (1)
Weight, g/mol:	318.093918
ΔH_f, kcal/mol:	101.28
Dipole, Da:	4.26
IP(EA), eV:	-9.0(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-methylphenyl)sulfanylmethyl]-6-phenyl-1,2,4-triazine-5-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations