Geometry & MOs

Info

ID:	253645
PubChem CID:	103119727
Reduced:	OCl2N3C13H15 (1)
Stoich.:	AB2C3D13E15 (1)
Weight, g/mol:	277.153875
ΔH_f, kcal/mol:	-7.37
Dipole, Da:	5.49
IP(EA), eV:	-9.03(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=N1)C(=O)N(CCCl)CCCl

DOS

IR

Vibrations