Geometry & MOs

Info

ID:	40579
PubChem CID:	8144367
Reduced:	SO2N4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	394.123025
ΔH_f, kcal/mol:	-63.26
Dipole, Da:	4.92
IP(EA), eV:	-8.54(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-2-(morpholin-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CN(C)CC(=O)NC(C)(C)C)C

DOS

IR

Vibrations