Geometry & MOs

Info

ID:	145038
PubChem CID:	53451639
Reduced:	ClN2S2C21H27 (1)
Stoich.:	AB2C2D21E27 (1)
Weight, g/mol:	403.97045
ΔH_f, kcal/mol:	65.47
Dipole, Da:	17.89
IP(EA), eV:	-6.26(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate

Drug info:

PubChemData

Smile

CSCC[NH+]1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

DOS

IR

Vibrations