Geometry & MOs

Info

ID:	314111
PubChem CID:	126620458
Reduced:	SN3H25C44 (1)
Stoich.:	AB3C25D44 (1)
Weight, g/mol:	321.089561
ΔH_f, kcal/mol:	242.34
Dipole, Da:	8.19
IP(EA), eV:	-8.59(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C#N)C2=CC=CC=C2C3=CC(=CC(=C3)C4=CC5=C(C=C4)SC6=CC=CC=C65)N7C8=C(C=C(C=C8)C#N)C9=CC=CC=C97

DOS

IR

Vibrations