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

C14H14ClN5O — CID 167822858

IUPAC3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H14ClN5O/c15-11-4-1-3-10(7-16)13(11)20-6-2-5-14(21,9-20)12-8-17-19-18-12/h1,3-4,8,21H,2,5-6,9H2,(H,17,18,19)
InChIKeyZYYONFPKAOWWAL-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.82
Rot. Bonds2

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

3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile (PubChem CID 167822858) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
PubChem CID167822858
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H14ClN5O/c15-11-4-1-3-10(7-16)13(11)20-6-2-5-14(21,9-20)12-8-17-19-18-12/h1,3-4,8,21H,2,5-6,9H2,(H,17,18,19)
InChIKeyZYYONFPKAOWWAL-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile (CID 167822858) is 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile is N#Cc1cccc(Cl)c1N1CCCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
The InChIKey is ZYYONFPKAOWWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-11-4-1-3-10(7-16)13(11)20-6-2-5-14(21,9-20)12-8-17-19-18-12/h1,3-4,8,21H,2,5-6,9H2,(H,17,18,19).
What are the key properties of 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile?
3-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 3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 167822858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).