Geometry & MOs

Info

ID:	85980
PubChem CID:	49880796
Reduced:	S2N5O5C22H25 (1)
Stoich.:	A2B5C5D22E25 (1)
Weight, g/mol:	472.156912
ΔH_f, kcal/mol:	-121.5
Dipole, Da:	4.58
IP(EA), eV:	-9.02(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C)C(=O)OC(C)C

DOS

IR

Vibrations