Geometry & MOs

Info

ID:	251912
PubChem CID:	103107805
Reduced:	N3O3C13H19 (1)
Stoich.:	A3B3C13D19 (1)
Weight, g/mol:	237.072511
ΔH_f, kcal/mol:	-87.67
Dipole, Da:	3.39
IP(EA), eV:	-10.01(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(4,4,4-trifluorobutyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CN(N=N1)C2CCOC3(C2)CCCC3

DOS

IR

Vibrations