Geometry & MOs

Info

ID:	126665
PubChem CID:	50972744
Reduced:	ON6C18H22 (1)
Stoich.:	AB6C18D22 (1)
Weight, g/mol:	345.151098
ΔH_f, kcal/mol:	38.93
Dipole, Da:	3.13
IP(EA), eV:	-9.2(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

Drug info:

PubChemData

Smile

CN1CCN(CC1=O)C2=NC(=NC3=C2CCNCC3)C4=CC=CC=N4

DOS

IR

Vibrations