Geometry & MOs

Info

ID:

309006

PubChem CID:

126534170

Reduced:

F3N6H23C30 (1)

Stoich.:

A3B6C23D30 (1)

Weight, g/mol:

489.19225

ΔHf, kcal/mol:

42.85

Dipole, Da:

1.47

IP(EA), eV:

 -8.51(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR)-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

Drug info:

PubChemData

Smile

C1CN(CC1(F)F)CC2=CC(=CN=C2)C3=CC\4=C(NN/C4=C\5/C=C6C(=N5)C=CC=C6C7=CC(=CC=C7)F)N=C3

DOS

IR

Vibrations