Geometry & MOs

Info

ID:	28743
PubChem CID:	829296
Reduced:	OSN2C14H14 (1)
Stoich.:	ABC2D14E14 (1)
Weight, g/mol:	309.104817
ΔH_f, kcal/mol:	9.87
Dipole, Da:	4.14
IP(EA), eV:	-9.12(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-methylphenyl)-4-(1-pyridin-4-ylethylideneamino)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=CS2)C(=O)NC3=CC=CC=N3

DOS

IR

Vibrations