Geometry & MOs

Info

ID:	252975
PubChem CID:	103115263
Reduced:	O3N5C12H17 (1)
Stoich.:	A3B5C12D17 (1)
Weight, g/mol:	277.153875
ΔH_f, kcal/mol:	-40.84
Dipole, Da:	7.14
IP(EA), eV:	-9.44(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=C(N=NN2CCCCO)C(=O)OC

DOS

IR

Vibrations