Geometry & MOs

Info

ID:	299026
PubChem CID:	117667974
Reduced:	SN3O5C22H27 (1)
Stoich.:	AB3C5D22E27 (1)
Weight, g/mol:	340.0335
ΔH_f, kcal/mol:	-140.47
Dipole, Da:	5.56
IP(EA), eV:	-8.71(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=CC\3=C(C=C2)N(C(=O)/C3=N/S(=O)C(C)(C)C)C(=O)OC(C)(C)C

DOS

IR

Vibrations