Geometry & MOs

Info

ID:	24762
PubChem CID:	613139
Reduced:	SN3C15H23 (1)
Stoich.:	AB3C15D23 (1)
Weight, g/mol:	277.161269
ΔH_f, kcal/mol:	31.64
Dipole, Da:	2.36
IP(EA), eV:	-8.72(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-butyl-2-(2,3-dimethylphenyl)-5-methyl-1H-1,2,4-triazole-3-thiol

Drug info:

PubChemData

Smile

CCCCC1(NN(C(=N1)S)C2=CC=CC(=C2C)C)C

DOS

IR

Vibrations