Geometry & MOs

Info

ID:	312976
PubChem CID:	126610591
Reduced:	SN3O3H19C22 (1)
Stoich.:	AB3C3D19E22 (1)
Weight, g/mol:	386.11611
ΔH_f, kcal/mol:	12.02
Dipole, Da:	3.18
IP(EA), eV:	-8.37(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=N/C(=C\2/C=C(C=CC2=O)C3=CC4=C(C=C3)C=C(C=C4)OC)/NN1

DOS

IR

Vibrations