1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone

C17H21FN4O — CID 53192744

IUPAC1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCCn1cnnc1C1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O/c1-2-21-12-19-20-17(21)14-4-3-9-22(11-14)16(23)10-13-5-7-15(18)8-6-13/h5-8,12,14H,2-4,9-11H2,1H3
InChIKeyQSCVZOCGWDXWCC-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.39
Rot. Bonds4

About 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 53192744) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID53192744
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCCn1cnnc1C1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O/c1-2-21-12-19-20-17(21)14-4-3-9-22(11-14)16(23)10-13-5-7-15(18)8-6-13/h5-8,12,14H,2-4,9-11H2,1H3
InChIKeyQSCVZOCGWDXWCC-UHFFFAOYSA-N
XLogP2.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 53192744) is 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone is CCn1cnnc1C1CCCN(C(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is QSCVZOCGWDXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-2-21-12-19-20-17(21)14-4-3-9-22(11-14)16(23)10-13-5-7-15(18)8-6-13/h5-8,12,14H,2-4,9-11H2,1H3.
What are the key properties of 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 316.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 53192744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).