Geometry & MOs

Info

ID:	192804
PubChem CID:	78313790
Reduced:	N5O5C37H41 (1)
Stoich.:	A5B5C37D41 (1)
Weight, g/mol:	403.167811
ΔH_f, kcal/mol:	-84.02
Dipole, Da:	3.71
IP(EA), eV:	-8.27(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[5-butan-2-ylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=NN1C)CN2C3=C(C=C2C(=O)N4CCCC4)C5C(C3)CN(C5(CC6=CC=C(C=C6)OC)C(=O)OC)C(=O)C7=CC=CC=C7

DOS

IR

Vibrations