Geometry & MOs

Info

ID:	370920
PubChem CID:	127341321
Reduced:	FO2N3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	252.140868
ΔH_f, kcal/mol:	-103.93
Dipole, Da:	4.47
IP(EA), eV:	-9.35(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine

Drug info:

PubChemData

Smile

CC(C(=O)NC1(CCCCC1)C#N)N2CCCC(C2)C(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations