Geometry & MOs

Info

ID:	25678
PubChem CID:	628448
Reduced:	FSO5C22H33 (1)
Stoich.:	ABC5D22E33 (1)
Weight, g/mol:	313.088498
ΔH_f, kcal/mol:	-310.81
Dipole, Da:	5.46
IP(EA), eV:	-9.04(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol

Drug info:

PubChemData

Smile

CC(=O)OC1CCC2C1(CCC3C2CC(C4=C3CCC(C4)F)COS(=O)(=O)C)C

DOS

IR

Vibrations