Geometry & MOs

Info

ID:	364883
PubChem CID:	127316382
Reduced:	ON5C21H31 (1)
Stoich.:	AB5C21D31 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	3.33
Dipole, Da:	4.15
IP(EA), eV:	-8.74(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyclobutylpiperazin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CC(C)C1=NC2=C(C=NN2C(C)C)C(=C1)C(=O)N3CCN(CC3)C4CCC4

DOS

IR

Vibrations