Geometry & MOs

Info

ID:	86300
PubChem CID:	49883970
Reduced:	S3N5O6C24H27 (1)
Stoich.:	A3B5C6D24E27 (1)
Weight, g/mol:	536.118812
ΔH_f, kcal/mol:	-126.62
Dipole, Da:	6.36
IP(EA), eV:	-9.25(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoate

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)CS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations