Geometry & MOs

Info

ID:	155822
PubChem CID:	56367695
Reduced:	SCl2O2N3H17C21 (1)
Stoich.:	AB2C2D3E17F21 (1)
Weight, g/mol:	447.147744
ΔH_f, kcal/mol:	-15.55
Dipole, Da:	7.67
IP(EA), eV:	-9.05(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(=O)NCC(=O)NC2=CN=CC=C2)CSC3=C(C=CC(=C3)Cl)Cl

DOS

IR

Vibrations