Geometry & MOs

Info

ID:	86101
PubChem CID:	49881845
Reduced:	ClOS2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	470.144633
ΔH_f, kcal/mol:	23.3
Dipole, Da:	4.48
IP(EA), eV:	-8.78(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2C)SC(C)C(=O)NC3=C(C=CC(=C3)Cl)C

DOS

IR

Vibrations