Geometry & MOs

Info

ID:	86448
PubChem CID:	49885651
Reduced:	S2N5O5H25C26 (1)
Stoich.:	A2B5C5D25E26 (1)
Weight, g/mol:	473.177313
ΔH_f, kcal/mol:	-74.72
Dipole, Da:	3.76
IP(EA), eV:	-8.8(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations