Geometry & MOs

Info

ID:	40479
PubChem CID:	8144207
Reduced:	O2N3H19C21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	379.183067
ΔH_f, kcal/mol:	17.0
Dipole, Da:	6.73
IP(EA), eV:	-9.14(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-5-(2-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)N[C@@H](C3=CC=CC=C3)C4=CC=CO4

DOS

IR

Vibrations