Geometry & MOs

Info

ID:

86237

PubChem CID:

49883315

Reduced:

O3S3N5C19H21 (1)

Stoich.:

A3B3C5D19E21 (1)

Weight, g/mol:

596.122184

ΔHf, kcal/mol:

-13.82

Dipole, Da:

3.47

IP(EA), eV:

 -9.2(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2CC=C)SC(C)C(=O)NC3=NC=CS3

DOS

IR

Vibrations