Geometry & MOs

Info

ID:	54242
PubChem CID:	16956266
Reduced:	ClSO2N6C29H29 (1)
Stoich.:	ABC2D6E29F29 (1)
Weight, g/mol:	538.149571
ΔH_f, kcal/mol:	51.95
Dipole, Da:	5.65
IP(EA), eV:	-8.8(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2CCN(CC2)C3=NC4=C(N=NN4C5=C3C=C(C=C5)Cl)S(=O)(=O)C6=CC(=C(C=C6)C)C

DOS

IR

Vibrations