Geometry & MOs

Info

ID:	86232
PubChem CID:	49883196
Reduced:	S2N3O4C22H25 (1)
Stoich.:	A2B3C4D22E25 (1)
Weight, g/mol:	482.162391
ΔH_f, kcal/mol:	-98.3
Dipole, Da:	2.35
IP(EA), eV:	-8.87(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 3-[[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C3=CC=CC=C3)SC(C)C(=O)OC(C)C

DOS

IR

Vibrations