Geometry & MOs

Info

ID:	121709
PubChem CID:	50778442
Reduced:	ON2C10H11 (2)
Stoich.:	AB2C10D11 (2)
Weight, g/mol:	485.107709
ΔH_f, kcal/mol:	-4.25
Dipole, Da:	4.6
IP(EA), eV:	-8.77(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

Drug info:

PubChemData

Smile

CCC1=NC(=NO1)C2=CC=C(C=C2)NC(=O)NC3=C(C=C(C=C3C)C)C

DOS

IR

Vibrations