3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride

C13H14ClF3N4O — CID 120960436

IUPAC3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2c(F)cc(F)cc2F)n1.Cl
InChIInChI=1S/C13H13F3N4O.ClH/c1-20-3-2-17-6-10(20)12-18-13(21-19-12)11-8(15)4-7(14)5-9(11)16;/h4-5,10,17H,2-3,6H2,1H3;1H
InChIKeyUMKVCPUFNQUDFA-UHFFFAOYSA-N
MW334.73 g/mol
LogP2.15
Rot. Bonds2

About 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride

3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120960436) has the molecular formula C13H14ClF3N4O and a molecular weight of 334.73 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120960436
Molecular FormulaC13H14ClF3N4O
Molecular Weight334.73 g/mol
Exact Mass334.08
IUPAC Name3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2c(F)cc(F)cc2F)n1.Cl
InChIInChI=1S/C13H13F3N4O.ClH/c1-20-3-2-17-6-10(20)12-18-13(21-19-12)11-8(15)4-7(14)5-9(11)16;/h4-5,10,17H,2-3,6H2,1H3;1H
InChIKeyUMKVCPUFNQUDFA-UHFFFAOYSA-N
XLogP2.15
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(3,5-dichlorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956142
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 137154559
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957486
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
5-(5-bromofuran-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960131
5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960912
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride (CID 120960436) is 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2c(F)cc(F)cc2F)n1.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UMKVCPUFNQUDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O.ClH/c1-20-3-2-17-6-10(20)12-18-13(21-19-12)11-8(15)4-7(14)5-9(11)16;/h4-5,10,17H,2-3,6H2,1H3;1H.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 334.73 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120960436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).