Geometry & MOs

Info

ID:

314179

PubChem CID:

126620797

Reduced:

NSH51C72 (1)

Stoich.:

ABC51D72 (1)

Weight, g/mol:

403.110296

ΔHf, kcal/mol:

315.76

Dipole, Da:

9.25

IP(EA), eV:

 -6.6(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS1(C2=C(C=CC(=C2)C3=CC=CC=C3)C4=C1C=C(C=C4)N5C=C(C6=C5C=CC(=C6)C7=CC=C(C=C7)C8=CC=C(C=C8)C9=CC=CC1=CC=CC=C19)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC2=CC=CC=C21)C

DOS

IR

Vibrations