Geometry & MOs

Info

ID:	172764
PubChem CID:	75549150
Reduced:	O4N5C27H31 (1)
Stoich.:	A4B5C27D31 (1)
Weight, g/mol:	384.142011
ΔH_f, kcal/mol:	-66.47
Dipole, Da:	7.14
IP(EA), eV:	-8.18(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-ethylphenyl)-7-[(4-fluorophenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(O3)CN4C5C(CCCN5)N6C=CC=C6C4=O

DOS

IR

Vibrations