Geometry & MOs

Info

ID:	252960
PubChem CID:	103115171
Reduced:	O3N5C12H15 (1)
Stoich.:	A3B5C12D15 (1)
Weight, g/mol:	249.122575
ΔH_f, kcal/mol:	-41.8
Dipole, Da:	11.16
IP(EA), eV:	-9.65(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methylpropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=C(N=NN2C3CCCC3O)C(=O)O

DOS

IR

Vibrations