Geometry & MOs

Info

ID:

314177

PubChem CID:

126620795

Reduced:

NO2H31C50 (1)

Stoich.:

AB2C31D50 (1)

Weight, g/mol:

405.125946

ΔHf, kcal/mol:

159.57

Dipole, Da:

3.71

IP(EA), eV:

 -8.13(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[3-(1-benzylpyrazol-4-yl)-5-methylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C=C3C4=CC=CC=C4)C5=CC(=CC(=C5)C6=CC=CC7=C6OC8=CC=CC=C78)C9=CC=CC1=C9OC2=CC=CC=C12

DOS

IR

Vibrations