Geometry & MOs

Info

ID:	187393
PubChem CID:	77568468
Reduced:	O5N6C28H30 (1)
Stoich.:	A5B6C28D30 (1)
Weight, g/mol:	419.104355
ΔH_f, kcal/mol:	-71.71
Dipole, Da:	14.2
IP(EA), eV:	-8.25(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[5-[2-[2-(3-chlorophenyl)tetrazol-5-yl]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]diazinan-3-one

Drug info:

PubChemData

Smile

CC(CCCC(=O)O)C1CC(CN1C(=O)O)NC2=NC(=C3C=C(C=CC3=O)C4=CNN=C4)N=C5C2C=CC=C5

DOS

IR

Vibrations