Geometry & MOs

Info

ID:

307922

PubChem CID:

125310761

Reduced:

S2O3N7H17C19 (1)

Stoich.:

A2B3C7D17E19 (1)

Weight, g/mol:

455.08343

ΔHf, kcal/mol:

75.68

Dipole, Da:

2.14

IP(EA), eV:

 -9.19(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-6-methyl-3-[[5-[[(6S)-3-methyl-5-oxo-6H-1,2,4-triazin-6-yl]sulfanylmethyl]-2-phenyl-1,3-oxazol-4-yl]methylsulfanyl]-6H-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N=C(N=N1)SCC2=C(OC(=N2)C3=CC=CC=C3)CS[C@@H]4C(=O)N=C(N=N4)C

DOS

IR

Vibrations