Geometry & MOs

Info

ID:	172765
PubChem CID:	75549432
Reduced:	FOSN4C20H21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	412.063938
ΔH_f, kcal/mol:	-4.29
Dipole, Da:	3.39
IP(EA), eV:	-8.64(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-thiophen-2-yl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2CC3C(=O)NN=C(N3N2)SCC4=CC=C(C=C4)F

DOS

IR

Vibrations