Geometry & MOs

Info

ID:	312993
PubChem CID:	126610664
Reduced:	SN4O5C13H14 (1)
Stoich.:	AB4C5D13E14 (1)
Weight, g/mol:	299.084081
ΔH_f, kcal/mol:	-43.95
Dipole, Da:	5.07
IP(EA), eV:	-8.9(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=C(C=C2[N+](=O)[O-])OC)OC

DOS

IR

Vibrations