Geometry & MOs

Info

ID:	312932
PubChem CID:	126610137
Reduced:	OSN6C11H14 (1)
Stoich.:	ABC6D11E14 (1)
Weight, g/mol:	271.029459
ΔH_f, kcal/mol:	53.02
Dipole, Da:	7.3
IP(EA), eV:	-8.7(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CN=C(N=C2)N(C)C

DOS

IR

Vibrations