Geometry & MOs

Info

ID:	193116
PubChem CID:	78346289
Reduced:	ClN4O4C16H16 (1)
Stoich.:	AB4C4D16E16 (1)
Weight, g/mol:	500.144216
ΔH_f, kcal/mol:	-102.94
Dipole, Da:	4.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871949
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-difluorophenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Cl)OC(=O)C[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations