Geometry & MOs

Info

ID:	251531
PubChem CID:	103104697
Reduced:	BrSO2F3N3H9C11 (1)
Stoich.:	ABC2D3E3F9G11 (1)
Weight, g/mol:	337.031967
ΔH_f, kcal/mol:	-145.18
Dipole, Da:	2.29
IP(EA), eV:	-9.8(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2=CC=C(S2)Br)C(F)(F)F

DOS

IR

Vibrations