Geometry & MOs

Info

ID:	54240
PubChem CID:	16955396
Reduced:	SN3O3C20H21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	491.118274
ΔH_f, kcal/mol:	-33.74
Dipole, Da:	4.28
IP(EA), eV:	-8.17(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-N-(3,4-dimethylphenyl)-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC2=NC(=CS2)C(=O)NCCC3=CC=CC=C3)OC

DOS

IR

Vibrations