Geometry & MOs

Info

ID:	85949
PubChem CID:	49880511
Reduced:	S2N5O5C27H27 (1)
Stoich.:	A2B5C5D27E27 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	-78.05
Dipole, Da:	5.22
IP(EA), eV:	-9.02(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4)C(=O)OCC(C)C

DOS

IR

Vibrations