3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole

C17H21FN6O — CID 142236760

IUPAC3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole
SMILESFc1cc(C2=NOC(CCn3ccnn3)C2)ccc1N1CCNCC1
InChIInChI=1S/C17H21FN6O/c18-15-11-13(1-2-17(15)23-8-4-19-5-9-23)16-12-14(25-21-16)3-7-24-10-6-20-22-24/h1-2,6,10-11,14,19H,3-5,7-9,12H2
InChIKeyHFCBYYLSAZQHCK-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.41
Rot. Bonds5

About 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole

3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole (PubChem CID 142236760) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole
PubChem CID142236760
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole
SMILESFc1cc(C2=NOC(CCn3ccnn3)C2)ccc1N1CCNCC1
InChIInChI=1S/C17H21FN6O/c18-15-11-13(1-2-17(15)23-8-4-19-5-9-23)16-12-14(25-21-16)3-7-24-10-6-20-22-24/h1-2,6,10-11,14,19H,3-5,7-9,12H2
InChIKeyHFCBYYLSAZQHCK-UHFFFAOYSA-N
XLogP1.41
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole (CID 142236760) is 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole is Fc1cc(C2=NOC(CCn3ccnn3)C2)ccc1N1CCNCC1.
What is the InChIKey of 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is HFCBYYLSAZQHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c18-15-11-13(1-2-17(15)23-8-4-19-5-9-23)16-12-14(25-21-16)3-7-24-10-6-20-22-24/h1-2,6,10-11,14,19H,3-5,7-9,12H2.
What are the key properties of 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole?
3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 344.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 142236760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).