Geometry & MOs

Info

ID:

65413

PubChem CID:

29214881

Reduced:

OSN4C23H26 (1)

Stoich.:

ABC4D23E26 (1)

Weight, g/mol:

444.141611

ΔHf, kcal/mol:

37.89

Dipole, Da:

5.23

IP(EA), eV:

 -8.18(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-N-[(Z)-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]-5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazole-3,4-diamine

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CS1)NC2CCN(CC2)C3=CC=CC(=C3)NC(=O)C4=CN=CC=C4

DOS

IR

Vibrations