Geometry & MOs

Info

ID:	26356
PubChem CID:	645321
Reduced:	N2O5C20H20 (1)
Stoich.:	A2B5C20D20 (1)
Weight, g/mol:	406.132428
ΔH_f, kcal/mol:	-121.44
Dipole, Da:	3.28
IP(EA), eV:	-8.52(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N(C1C2=C(C=CC(=C2)OC)OC)CC3=CN=CC=C3)O

DOS

IR

Vibrations