Geometry & MOs

Info

ID:	175784
PubChem CID:	75946337
Reduced:	SN4O5C22H27 (1)
Stoich.:	AB4C5D22E27 (1)
Weight, g/mol:	480.186498
ΔH_f, kcal/mol:	-38.69
Dipole, Da:	10.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.128156
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[2-(3-methoxyphenyl)sulfonylethylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-4-methylpiperidine

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)C2CS(=O)(=O)CC2NC(=O)C3=CC(=C(C=C3)NC4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations