Geometry & MOs

Info

ID:

314160

PubChem CID:

126620736

Reduced:

NH43C64 (1)

Stoich.:

AB43C64 (1)

Weight, g/mol:

389.119798

ΔHf, kcal/mol:

264.1

Dipole, Da:

2.95

IP(EA), eV:

 -8.22(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[3-methyl-5-(6-methylnaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N3C=C(C4=C3C=CC(=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC=CC8=CC=CC=C87)C9=CC=C(C=C9)C1=CC=C(C=C1)C1=CC=CC2=CC=CC=C21

DOS

IR

Vibrations