Geometry & MOs

Info

ID:	285517
PubChem CID:	104109961
Reduced:	BrClFNC12H16 (1)
Stoich.:	ABCDE12F16 (1)
Weight, g/mol:	258.161125
ΔH_f, kcal/mol:	-55.93
Dipole, Da:	3.42
IP(EA), eV:	-9.36(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-amine

Drug info:

PubChemData

Smile

CC(CC(C)Cl)NCC1=CC(=C(C=C1)F)Br

DOS

IR

Vibrations