Geometry & MOs

Info

ID:	85962
PubChem CID:	49880677
Reduced:	SN4O5H20C21 (1)
Stoich.:	AB4C5D20E21 (1)
Weight, g/mol:	425.140927
ΔH_f, kcal/mol:	-110.22
Dipole, Da:	7.54
IP(EA), eV:	-9.14(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylpropyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations