Geometry & MOs

Info

ID:	86172
PubChem CID:	49882339
Reduced:	SN3O5C22H23 (1)
Stoich.:	AB3C5D22E23 (1)
Weight, g/mol:	401.086784
ΔH_f, kcal/mol:	-80.38
Dipole, Da:	3.91
IP(EA), eV:	-8.93(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(O1)CSC2=NN=C(N2CC=C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations