Geometry & MOs

Info

ID:	296708
PubChem CID:	117589347
Reduced:	O3N4H18C19 (1)
Stoich.:	A3B4C18D19 (1)
Weight, g/mol:	301.153875
ΔH_f, kcal/mol:	-4.8
Dipole, Da:	7.39
IP(EA), eV:	-8.74(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2N=C(C(=N2)N3CCC4=CC=CC=C4C3)C(=O)O

DOS

IR

Vibrations