Geometry & MOs

Info

ID:	49252
PubChem CID:	11532357
Reduced:	SO4N6C20H24 (1)
Stoich.:	AB4C6D20E24 (1)
Weight, g/mol:	444.238608
ΔH_f, kcal/mol:	-44.66
Dipole, Da:	7.22
IP(EA), eV:	-8.9(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=O)CN(CCCNCC1=CC2=C(C=C1)OCO2)C3=NC(=NS3)N4C=CN=C4

DOS

IR

Vibrations