Geometry & MOs

Info

ID:	41580
PubChem CID:	8146371
Reduced:	SO2N4C18H24 (1)
Stoich.:	AB2C4D18E24 (1)
Weight, g/mol:	386.177647
ΔH_f, kcal/mol:	-28.51
Dipole, Da:	3.98
IP(EA), eV:	-8.3(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)CN2C(=S)N(C(=N2)C)C3=CC=CC=C3

DOS

IR

Vibrations