Geometry & MOs

Info

ID:	281192
PubChem CID:	103911358
Reduced:	BrNOSC14H20 (1)
Stoich.:	ABCDE14F20 (1)
Weight, g/mol:	278.129824
ΔH_f, kcal/mol:	-20.53
Dipole, Da:	3.09
IP(EA), eV:	-8.27(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine

Drug info:

PubChemData

Smile

CC(CCS(=O)C)NC1CCC2=C1C=CC=C2Br

DOS

IR

Vibrations