Geometry & MOs

Info

ID:	56623
PubChem CID:	17487234
Reduced:	BrN2O2C15H17 (1)
Stoich.:	AB2C2D15E17 (1)
Weight, g/mol:	367.146681
ΔH_f, kcal/mol:	-34.58
Dipole, Da:	6.56
IP(EA), eV:	-9.23(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CN(CN1C2=C(C(=CC=C2)Br)C(=O)C1=O)C3CCCC3

DOS

IR

Vibrations