Geometry & MOs

Info

ID:	134183
PubChem CID:	51658949
Reduced:	N3O4C19H22 (1)
Stoich.:	A3B4C19D22 (1)
Weight, g/mol:	377.134403
ΔH_f, kcal/mol:	-92.01
Dipole, Da:	2.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829309
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C(=CC(=O)N2N1)C)C[C@@H](COC3=CC=C(C=C3)C(=O)C)O

DOS

IR

Vibrations