Geometry & MOs

Info

ID:	54271
PubChem CID:	16957304
Reduced:	OSF3N4C19H19 (1)
Stoich.:	ABC3D4E19F19 (1)
Weight, g/mol:	319.090309
ΔH_f, kcal/mol:	-111.21
Dipole, Da:	3.43
IP(EA), eV:	-9.05(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CC1(CC2=C(C(N3C(=N2)N=C(N3)SC)C4=CC=C(C=C4)C(F)(F)F)C(=O)C1)C

DOS

IR

Vibrations