Geometry & MOs

Info

ID:	193259
PubChem CID:	78365896
Reduced:	N3O6H26C27 (1)
Stoich.:	A3B6C26D27 (1)
Weight, g/mol:	414.14741
ΔH_f, kcal/mol:	-165.67
Dipole, Da:	3.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753861
Charge, e:	0

Chem-info

IUPAC name:

6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethyl-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)CC2=CC=CC=C2)N)C(=O)COC(=O)CC3=COC4=C3C=C5CCCC5=C4

DOS

IR

Vibrations