Geometry & MOs

Info

ID:	120919
PubChem CID:	50750793
Reduced:	ClSO2N6C23H23 (1)
Stoich.:	ABC2D6E23F23 (1)
Weight, g/mol:	466.152016
ΔH_f, kcal/mol:	16.48
Dipole, Da:	3.88
IP(EA), eV:	-8.84(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(3-methylphenyl)urea

Drug info:

PubChemData

Smile

CCCN1C=NC2=NC(=CC(=O)N21)CSC3=CC=CC=C3NC(=O)NC4=C(C=C(C=C4)C)Cl

DOS

IR

Vibrations