Geometry & MOs

Info

ID:	324195
PubChem CID:	126677112
Reduced:	ClN9C26H26 (1)
Stoich.:	AB9C26D26 (1)
Weight, g/mol:	291.140533
ΔH_f, kcal/mol:	175.19
Dipole, Da:	3.33
IP(EA), eV:	-8.37(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole

Drug info:

PubChemData

Smile

C1CN(CC(N1)C2=CC(=CC=C2)Cl)C3=CC=CC(=C3)CN4C=C(C=N4)CC5=CC(=NC6=NNN=C56)N

DOS

IR

Vibrations