Geometry & MOs

Info

ID:	418113
PubChem CID:	135103599
Reduced:	SN3O4C17H21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	405.177645
ΔH_f, kcal/mol:	-115.64
Dipole, Da:	2.59
IP(EA), eV:	-9.44(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-methyl-5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanol

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)C2=CC3=CC=CC=C3C=N2

DOS

IR

Vibrations