Geometry & MOs

Info

ID:	85496
PubChem CID:	49876058
Reduced:	ClNOC4H11 (1)
Stoich.:	ABCD4E11 (1)
Weight, g/mol:	518.07874
ΔH_f, kcal/mol:	-74.04
Dipole, Da:	0.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752601
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(CN)OC.[Cl-]

DOS

IR

Vibrations