Geometry & MOs

Info

ID:	296713
PubChem CID:	117589728
Reduced:	O3N4C13H14 (1)
Stoich.:	A3B4C13D14 (1)
Weight, g/mol:	272.127326
ΔH_f, kcal/mol:	-17.18
Dipole, Da:	6.6
IP(EA), eV:	-8.72(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dimethylphenyl)-5-(prop-2-enylamino)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2N=C(C(=N2)NCC=C)C(=O)O

DOS

IR

Vibrations