Geometry & MOs

Info

ID:

57602

PubChem CID:

22425929

Reduced:

OSCl2N5H23C27 (1)

Stoich.:

ABC2D5E23F27 (1)

Weight, g/mol:

533.145238

ΔHf, kcal/mol:

82.41

Dipole, Da:

7.29

IP(EA), eV:

 -8.79(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-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=C4)Cl)C(=O)NC5=CC=C(C=C5)Cl)C

DOS

IR

Vibrations