Geometry & MOs

Info

ID:	330238
PubChem CID:	127247225
Reduced:	SN4O4C15H20 (1)
Stoich.:	AB4C4D15E20 (1)
Weight, g/mol:	352.13176
ΔH_f, kcal/mol:	-97.06
Dipole, Da:	4.81
IP(EA), eV:	-9.96(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-1-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CC(=O)N2CCC(C2)C3=C(C=NN3)S(=O)(=O)C

DOS

IR

Vibrations