Geometry & MOs

Info

ID:	138822
PubChem CID:	52431220
Reduced:	ClOSN6C16H18 (1)
Stoich.:	ABCD6E16F18 (1)
Weight, g/mol:	370.157581
ΔH_f, kcal/mol:	82.84
Dipole, Da:	11.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818782
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-piperidin-1-ylacetamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC(=O)NC2=C(C=CC(=C2)C3=NN4C=NN=C4S3)Cl

DOS

IR

Vibrations