Geometry & MOs

Info

ID:	40273
PubChem CID:	8143855
Reduced:	SN4C15H21 (1)
Stoich.:	AB4C15D21 (1)
Weight, g/mol:	288.140868
ΔH_f, kcal/mol:	83.38
Dipole, Da:	6.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755289
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NN(C(=S)N2C)C[NH+]3CCCC3

DOS

IR

Vibrations