Geometry & MOs

Info

ID:

133034

PubChem CID:

51465887

Reduced:

OS2N5C29H29 (1)

Stoich.:

AB2C5D29E29 (1)

Weight, g/mol:

527.181353

ΔHf, kcal/mol:

96.47

Dipole, Da:

7.48

IP(EA), eV:

 -8.4(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7S)-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

CC1=CC(=C(C=C1)NC(=O)C2=C(N=C3N=C(NN3[C@@H]2C4=CC=C(C=C4)SC)SCC5=CC=CC=C5)C)C

DOS

IR

Vibrations