Geometry & MOs

Info

ID:	132986
PubChem CID:	51458436
Reduced:	SN3O4C27H28 (1)
Stoich.:	AB3C4D27E28 (1)
Weight, g/mol:	360.08116
ΔH_f, kcal/mol:	-75.53
Dipole, Da:	3.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835830
Charge, e:	0

Chem-info

IUPAC name:

(8aR,9R)-9-(2-chlorophenyl)-2-ethylsulfanyl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CSC2=C([C@H]([C@@H](C(=N2)[O-])C(=O)OC)C3=CC=C(C=C3)C(C)C)C#N)C

DOS

IR

Vibrations