Geometry & MOs

Info

ID:

191709

PubChem CID:

78179928

Reduced:

PN8O11C37H63 (1)

Stoich.:

AB8C11D37E63 (1)

Weight, g/mol:

421.992651

ΔHf, kcal/mol:

-533.91

Dipole, Da:

7.44

IP(EA), eV:

 -9.44(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-(4-chlorophenyl)sulfanyl-2-(2,4-dichlorophenyl)ethylidene]-6-methylidene-1,2,4-triazin-3-amine

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OCC3C(CC(O3)N4CC(C(=O)NC4=O)C)N=[N+]=[N-])O)O

DOS

IR

Vibrations