Geometry & MOs

Info

ID:

302681

PubChem CID:

124391976

Reduced:

SO5N6C25H28 (1)

Stoich.:

AB5C6D25E28 (1)

Weight, g/mol:

469.178376

ΔHf, kcal/mol:

-34.84

Dipole, Da:

9.48

IP(EA), eV:

 -9.22(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)[C@H](C)NC(=O)CC3=CC=C(C=C3)OC)[N+](=O)[O-]

DOS

IR

Vibrations