Geometry & MOs

Info

ID:	40291
PubChem CID:	8143883
Reduced:	FSN4C20H21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	288.140868
ΔH_f, kcal/mol:	48.25
Dipole, Da:	4.41
IP(EA), eV:	-8.3(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-4-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations