Geometry & MOs

Info

ID:

121595

PubChem CID:

50774247

Reduced:

NO4C28H29 (1)

Stoich.:

AB4C28D29 (1)

Weight, g/mol:

506.21001

ΔHf, kcal/mol:

-81.69

Dipole, Da:

4.06

IP(EA), eV:

 -8.3(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(4-methylphenyl)methyl]-5-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2C(=C(C(=O)N2CCC3=CC(=C(C=C3)OC)OC)O)C4=CC=CC=C4

DOS

IR

Vibrations