Geometry & MOs

Info

ID:

57601

PubChem CID:

22425928

Reduced:

ClFOSN5H23C27 (1)

Stoich.:

ABCDE5F23G27 (1)

Weight, g/mol:

535.100037

ΔHf, kcal/mol:

48.66

Dipole, Da:

7.55

IP(EA), eV:

 -8.77(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(3-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CSC2=NC3=NC(=C(C(N3N2)C4=CC=CC=C4F)C(=O)NC5=CC=C(C=C5)Cl)C

DOS

IR

Vibrations