Geometry & MOs

Info

ID:	354754
PubChem CID:	127287514
Reduced:	ON6C22H30 (1)
Stoich.:	AB6C22D30 (1)
Weight, g/mol:	380.178316
ΔH_f, kcal/mol:	16.42
Dipole, Da:	4.55
IP(EA), eV:	-8.75(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCN(CC3)CC(=O)N4CCCCCC4

DOS

IR

Vibrations