Geometry & MOs

Info

ID:	41559
PubChem CID:	8146300
Reduced:	SO2N3C17H23 (1)
Stoich.:	AB2C3D17E23 (1)
Weight, g/mol:	418.203862
ΔH_f, kcal/mol:	-55.88
Dipole, Da:	5.46
IP(EA), eV:	-8.13(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)CN2C3=CC=CC=C3N(C2=S)C

DOS

IR

Vibrations