Geometry & MOs

Info

ID:	26568
PubChem CID:	652967
Reduced:	SN3O4C22H23 (1)
Stoich.:	AB3C4D22E23 (1)
Weight, g/mol:	451.113667
ΔH_f, kcal/mol:	-107.98
Dipole, Da:	4.65
IP(EA), eV:	-9.36(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methoxyphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CCCOC

DOS

IR

Vibrations