Geometry & MOs

Info

ID:	139355
PubChem CID:	52514659
Reduced:	O3N5C19H20 (1)
Stoich.:	A3B5C19D20 (1)
Weight, g/mol:	393.154469
ΔH_f, kcal/mol:	-26.89
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.017831
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

Drug info:

PubChemData

Smile

CNC(=O)C1=CC=C(C=C1)/C=C/C(=O)NCCN2C(=O)[N+]3=CC=CC=C3N2

DOS

IR

Vibrations