Geometry & MOs

Info

ID:	30089
PubChem CID:	839691
Reduced:	OSN3H15C20 (1)
Stoich.:	ABC3D15E20 (1)
Weight, g/mol:	220.078268
ΔH_f, kcal/mol:	70.85
Dipole, Da:	7.44
IP(EA), eV:	-8.47(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)aniline

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1C)/C=C\3/C(=O)N4C5=CC=CC=C5N=C4S3

DOS

IR

Vibrations