Geometry & MOs

Info

ID:	36523
PubChem CID:	8007932
Reduced:	N3O4C14H26 (1)
Stoich.:	A3B4C14D26 (1)
Weight, g/mol:	398.157661
ΔH_f, kcal/mol:	-193.76
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758704
Charge, e:	0

Chem-info

IUPAC name:

N-(4-tert-butylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)NC(=O)C[NH+]1CCC(CC1)C(=O)OC

DOS

IR

Vibrations