Geometry & MOs

Info

ID:	77923
PubChem CID:	49674668
Reduced:	ClO2N4C25H25 (1)
Stoich.:	AB2C4D25E25 (1)
Weight, g/mol:	381.160103
ΔH_f, kcal/mol:	2.74
Dipole, Da:	10.14
IP(EA), eV:	-8.58(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)triazol-4-yl]methanone

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=CN=C2C=C1)C#N)N3CCC(CC3)C(=O)NC4=CC(=C(C=C4)OC)Cl

DOS

IR

Vibrations