Geometry & MOs

Info

ID:	197225
PubChem CID:	78939072
Reduced:	ClNOC14H18 (1)
Stoich.:	ABCD14E18 (1)
Weight, g/mol:	296.110711
ΔH_f, kcal/mol:	-4.09
Dipole, Da:	2.6
IP(EA), eV:	-8.61(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=C(C=C1)N(CC=C)CC=C)Cl)O

DOS

IR

Vibrations