5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile

C15H16FN5 — CID 133321116

IUPAC5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C15H16FN5/c16-14-3-4-15(13(6-14)7-17)20-5-1-2-12(8-20)9-21-11-18-10-19-21/h3-4,6,10-12H,1-2,5,8-9H2
InChIKeyFBLHCIISCIUMSE-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.21
Rot. Bonds3

About 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile

5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile (PubChem CID 133321116) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
PubChem CID133321116
Molecular FormulaC15H16FN5
Molecular Weight285.33 g/mol
Exact Mass285.14
IUPAC Name5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C15H16FN5/c16-14-3-4-15(13(6-14)7-17)20-5-1-2-12(8-20)9-21-11-18-10-19-21/h3-4,6,10-12H,1-2,5,8-9H2
InChIKeyFBLHCIISCIUMSE-UHFFFAOYSA-N
XLogP2.21
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile (CID 133321116) is 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile is N#Cc1cc(F)ccc1N1CCCC(Cn2cncn2)C1.
What is the InChIKey of 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
The InChIKey is FBLHCIISCIUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c16-14-3-4-15(13(6-14)7-17)20-5-1-2-12(8-20)9-21-11-18-10-19-21/h3-4,6,10-12H,1-2,5,8-9H2.
What are the key properties of 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile has a molecular weight of 285.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133321116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).