4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile

C14H14ClN5O — CID 128977782

IUPAC4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H14ClN5O/c15-11-3-2-10(7-16)12(6-11)20-5-1-4-14(21,9-20)13-8-17-19-18-13/h2-3,6,8,21H,1,4-5,9H2,(H,17,18,19)
InChIKeyIRLBWTGXSRDTMF-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.82
Rot. Bonds2

About 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile

4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile (PubChem CID 128977782) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
PubChem CID128977782
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H14ClN5O/c15-11-3-2-10(7-16)12(6-11)20-5-1-4-14(21,9-20)13-8-17-19-18-13/h2-3,6,8,21H,1,4-5,9H2,(H,17,18,19)
InChIKeyIRLBWTGXSRDTMF-UHFFFAOYSA-N
XLogP1.82
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
CID 167822858
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129484544
(3S)-1-(5-chloropyrimidin-2-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129482636
1-[2-(3,4-difluorophenyl)ethyl]-3-(2H-triazol-4-yl)piperidin-3-ol
CID 167954603
5-chloro-2-[3-hydroxy-3-(triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 154736395
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129482606
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
CID 115682921
[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-(1H-indol-6-yl)methanone
CID 128980534

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile (CID 128977782) is 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile is N#Cc1ccc(Cl)cc1N1CCCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
The InChIKey is IRLBWTGXSRDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-11-3-2-10(7-16)12(6-11)20-5-1-4-14(21,9-20)13-8-17-19-18-13/h2-3,6,8,21H,1,4-5,9H2,(H,17,18,19).
What are the key properties of 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 128977782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).