Geometry & MOs

Info

ID:

46963

PubChem CID:

10528671

Reduced:

ClO4N9C18H36 (1)

Stoich.:

AB4C9D18E36 (1)

Weight, g/mol:

478.110936

ΔHf, kcal/mol:

-203.85

Dipole, Da:

5.67

IP(EA), eV:

 -9.67(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)NCCC(=O)N[C@@H](CCCN=C([NH3+])N)/[13CH]=N/NC(=O)N)NC(=O)C.[Cl-]

DOS

IR

Vibrations