Geometry & MOs

Info

ID:

133893

PubChem CID:

51610264

Reduced:

O2S2N6H19C23 (1)

Stoich.:

A2B2C6D19E23 (1)

Weight, g/mol:

366.113704

ΔHf, kcal/mol:

63.41

Dipole, Da:

7.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.895898

Charge, e:

 -1

Chem-info

IUPAC name:

2-phenyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(N=C1SCC3=NC4=NC(=NN4C(=C3)[O-])C5=CC=CC=C5)SC6=C2CCCC6

DOS

IR

Vibrations