Geometry & MOs

Info

ID:	197308
PubChem CID:	78951434
Reduced:	BrOSN4H11C13 (1)
Stoich.:	ABCD4E11F13 (1)
Weight, g/mol:	265.088498
ΔH_f, kcal/mol:	58.47
Dipole, Da:	9.23
IP(EA), eV:	-9.18(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-3-[2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=C(C=C1)SC2=NC=NC3=C2NC=N3)Br)O

DOS

IR

Vibrations