Geometry & MOs

Info

ID:	252568
PubChem CID:	103112352
Reduced:	BrClFON3C14H16 (1)
Stoich.:	ABCDE3F14G16 (1)
Weight, g/mol:	291.169525
ΔH_f, kcal/mol:	-59.0
Dipole, Da:	3.75
IP(EA), eV:	-9.43(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)N1C2=CC(=C(C=C2N=C1CCl)Br)F

DOS

IR

Vibrations