Geometry & MOs

Info

ID:	54241
PubChem CID:	16956259
Reduced:	ClSO2N5H22C25 (1)
Stoich.:	ABC2D5E22F25 (1)
Weight, g/mol:	560.176123
ΔH_f, kcal/mol:	43.01
Dipole, Da:	12.09
IP(EA), eV:	-8.91(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-5-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazoline

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2=NC3=C(N=NN3C4=C2C=C(C=C4)Cl)S(=O)(=O)C5=CC(=C(C=C5)C)C)C

DOS

IR

Vibrations