Geometry & MOs

Info

ID:	26522
PubChem CID:	650905
Reduced:	N2O2C21H28 (1)
Stoich.:	A2B2C21D28 (1)
Weight, g/mol:	440.151826
ΔH_f, kcal/mol:	-106.06
Dipole, Da:	3.84
IP(EA), eV:	-8.82(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCC(=O)N(CC1=CC2=C(C=C(C=C2NC1=O)C)C)C3CCCCC3

DOS

IR

Vibrations