Geometry & MOs

Info

ID:

141697

PubChem CID:

52918089

Reduced:

SO2N5C19H22 (2)

Stoich.:

AB2C5D19E22 (2)

Weight, g/mol:

708.277713

ΔHf, kcal/mol:

29.99

Dipole, Da:

5.57

IP(EA), eV:

 -8.95(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[4-[5-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3C(=CC(=N3)C)C)CCCCC4=NN=C(N4C5=CC=C(C=C5)OCC)SCC(=O)N6C(=CC(=N6)C)C

DOS

IR

Vibrations