Geometry & MOs

Info

ID:

317589

PubChem CID:

126644216

Reduced:

SO3F4N6H24C27 (1)

Stoich.:

AB3C4D6E24F27 (1)

Weight, g/mol:

624.193058

ΔHf, kcal/mol:

-213.99

Dipole, Da:

2.14

IP(EA), eV:

 -8.85(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea

Drug info:

PubChemData

Smile

C1CCC(CC1)N\2C(=O)CS/C2=N\C(=O)NC3=C(C=C(C=C3)/C=C/C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)F

DOS

IR

Vibrations