Geometry & MOs

Info

ID:

65356

PubChem CID:

29214784

Reduced:

ClS2O3N4C21H27 (1)

Stoich.:

AB2C3D4E21F27 (1)

Weight, g/mol:

418.201177

ΔHf, kcal/mol:

-63.45

Dipole, Da:

10.28

IP(EA), eV:

 -8.22(-1.51)

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-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

Drug info:

PubChemData

Smile

CCCCNC(=S)N(C)NC(=O)CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations