Geometry & MOs

Info

ID:

133033

PubChem CID:

51465729

Reduced:

NO6H29C32 (1)

Stoich.:

AB6C29D32 (1)

Weight, g/mol:

527.181353

ΔHf, kcal/mol:

-162.85

Dipole, Da:

10.0

IP(EA), eV:

 -9.15(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7R)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1=CC=C(C=C1)OC)OC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4[C@H]5C[C@@H]([C@@H]4C3=O)[C@H](C5)C6=CC=CC=C6

DOS

IR

Vibrations