Geometry & MOs

Info

ID:	192434
PubChem CID:	78268915
Reduced:	SO4N5H22C23 (1)
Stoich.:	AB4C5D22E23 (1)
Weight, g/mol:	298.08481
ΔH_f, kcal/mol:	-81.38
Dipole, Da:	1.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757991
Charge, e:	0

Chem-info

IUPAC name:

6-amino-1,3-dimethyl-5-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4C(=[N+](C(=O)N(C4=O)C)C)N

DOS

IR

Vibrations