5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile

C15H16ClN5O — CID 154736395

IUPAC5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCCC(O)(Cn2ccnn2)C1
InChIInChI=1S/C15H16ClN5O/c16-13-2-3-14(12(8-13)9-17)20-6-1-4-15(22,10-20)11-21-7-5-18-19-21/h2-3,5,7-8,22H,1,4,6,10-11H2
InChIKeyNIOFQLZTXOKHMS-UHFFFAOYSA-N
MW317.78 g/mol
LogP1.83
Rot. Bonds3

About 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile

5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile (PubChem CID 154736395) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
PubChem CID154736395
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCCC(O)(Cn2ccnn2)C1
InChIInChI=1S/C15H16ClN5O/c16-13-2-3-14(12(8-13)9-17)20-6-1-4-15(22,10-20)11-21-7-5-18-19-21/h2-3,5,7-8,22H,1,4,6,10-11H2
InChIKeyNIOFQLZTXOKHMS-UHFFFAOYSA-N
XLogP1.83
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
CID 155946711
1-(2-morpholin-4-ylpyrimidin-4-yl)-3-(triazol-1-ylmethyl)piperidin-3-ol
CID 154756604
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
CID 128977782
1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol
CID 146123970
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
CID 113412835
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
1-[6-(2-methylpropoxy)pyrazin-2-yl]-3-(triazol-1-ylmethyl)piperidin-3-ol
CID 154745336
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(triazol-1-ylmethyl)piperidin-3-ol
CID 128979303
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzonitrile
CID 115868668

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile (CID 154736395) is 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCCC(O)(Cn2ccnn2)C1.
What is the InChIKey of 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
The InChIKey is NIOFQLZTXOKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c16-13-2-3-14(12(8-13)9-17)20-6-1-4-15(22,10-20)11-21-7-5-18-19-21/h2-3,5,7-8,22H,1,4,6,10-11H2.
What are the key properties of 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile?
5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile has a molecular weight of 317.78 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 154736395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).