2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile

C16H18FN5O — CID 145394921

IUPAC2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(Cc2ccc(-n3nccn3)c(O)c2)CC1F
InChIInChI=1S/C16H18FN5O/c17-14-11-21(8-4-13(14)3-5-18)10-12-1-2-15(16(23)9-12)22-19-6-7-20-22/h1-2,6-7,9,13-14,23H,3-4,8,10-11H2
InChIKeyOKGOBZZHELWSHX-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.05
Rot. Bonds4

About 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile

2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 145394921) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile
PubChem CID145394921
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(Cc2ccc(-n3nccn3)c(O)c2)CC1F
InChIInChI=1S/C16H18FN5O/c17-14-11-21(8-4-13(14)3-5-18)10-12-1-2-15(16(23)9-12)22-19-6-7-20-22/h1-2,6-7,9,13-14,23H,3-4,8,10-11H2
InChIKeyOKGOBZZHELWSHX-UHFFFAOYSA-N
XLogP2.05
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile (CID 145394921) is 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile is N#CCC1CCN(Cc2ccc(-n3nccn3)c(O)c2)CC1F.
What is the InChIKey of 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile?
The InChIKey is OKGOBZZHELWSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c17-14-11-21(8-4-13(14)3-5-18)10-12-1-2-15(16(23)9-12)22-19-6-7-20-22/h1-2,6-7,9,13-14,23H,3-4,8,10-11H2.
What are the key properties of 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile?
2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).