Geometry & MOs

Info

ID:	296720
PubChem CID:	117590083
Reduced:	ON5C18H23 (1)
Stoich.:	AB5C18D23 (1)
Weight, g/mol:	302.104672
ΔH_f, kcal/mol:	50.86
Dipole, Da:	5.09
IP(EA), eV:	-8.72(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-chlorophenyl)-5-(4-methylpiperazin-1-yl)triazole-4-carbonitrile

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2N=C(C(=N2)N3CCCCC3CCO)C#N

DOS

IR

Vibrations