Geometry & MOs

Info

ID:	85712
PubChem CID:	49878439
Reduced:	ClSN5C25H30 (1)
Stoich.:	ABC5D25E30 (1)
Weight, g/mol:	258.091689
ΔH_f, kcal/mol:	51.27
Dipole, Da:	6.37
IP(EA), eV:	-8.36(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-fluorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=NC3=C(C=C(C=C3)NC(=S)NCCC4=CC=C(C=C4)Cl)C(=C2)C

DOS

IR

Vibrations