Geometry & MOs

Info

ID:	80188
PubChem CID:	49833445
Reduced:	Cl2N4C17H18 (1)
Stoich.:	A2B4C17D18 (1)
Weight, g/mol:	520.090679
ΔH_f, kcal/mol:	84.07
Dipole, Da:	5.38
IP(EA), eV:	-8.96(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methyl-1,2,3,10a-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

Drug info:

PubChemData

Smile

CN(C)CCC(C1=CC(=C(C=C1)Cl)Cl)N2C3=CC=CC=C3N=N2

DOS

IR

Vibrations