Geometry & MOs

Info

ID:	86026
PubChem CID:	49881126
Reduced:	S2N5O6C25H29 (1)
Stoich.:	A2B5C6D25E29 (1)
Weight, g/mol:	472.13359
ΔH_f, kcal/mol:	-141.98
Dipole, Da:	7.46
IP(EA), eV:	-9.17(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations