Geometry & MOs

Info

ID:

84273

PubChem CID:

49865180

Reduced:

ClNO3H22C24 (1)

Stoich.:

ABC3D22E24 (1)

Weight, g/mol:

617.072298

ΔHf, kcal/mol:

-41.87

Dipole, Da:

3.4

IP(EA), eV:

 -8.47(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-[1-(4-methylphenyl)cyclopropyl]-1,3,4-thiadiazole

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=[N+](C=C3)CC4=CC=CC=C4C)/O2.[Cl-]

DOS

IR

Vibrations