Geometry & MOs

Info

ID:	28598
PubChem CID:	828534
Reduced:	O2N3C10H11 (1)
Stoich.:	A2B3C10D11 (1)
Weight, g/mol:	319.018225
ΔH_f, kcal/mol:	-19.74
Dipole, Da:	5.39
IP(EA), eV:	-9.66(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)N1C2=CC=CC=C2N=N1

DOS

IR

Vibrations