Geometry & MOs

Info

ID:	138933
PubChem CID:	52446003
Reduced:	NSO7C21H21 (1)
Stoich.:	ABC7D21E21 (1)
Weight, g/mol:	349.126026
ΔH_f, kcal/mol:	-181.74
Dipole, Da:	9.68
IP(EA), eV:	-8.73(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)S(=O)(=O)NCC(=O)O)OCC=C

DOS

IR

Vibrations