[1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol

C13H15ClFN5O — CID 146104888

IUPAC[1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol
SMILESOCc1cn(C2CCCN(c3c(F)cncc3Cl)C2)nn1
InChIInChI=1S/C13H15ClFN5O/c14-11-4-16-5-12(15)13(11)19-3-1-2-10(7-19)20-6-9(8-21)17-18-20/h4-6,10,21H,1-3,7-8H2
InChIKeyXNVOWVOMAXNXQI-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.80
Rot. Bonds3

About [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol

[1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol (PubChem CID 146104888) has the molecular formula C13H15ClFN5O and a molecular weight of 311.75 g/mol. Its IUPAC name is [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol
PubChem CID146104888
Molecular FormulaC13H15ClFN5O
Molecular Weight311.75 g/mol
Exact Mass311.09
IUPAC Name[1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol
SMILESOCc1cn(C2CCCN(c3c(F)cncc3Cl)C2)nn1
InChIInChI=1S/C13H15ClFN5O/c14-11-4-16-5-12(15)13(11)19-3-1-2-10(7-19)20-6-9(8-21)17-18-20/h4-6,10,21H,1-3,7-8H2
InChIKeyXNVOWVOMAXNXQI-UHFFFAOYSA-N
XLogP1.80
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol?
The IUPAC name of [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol (CID 146104888) is [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol?
The canonical SMILES for [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol is OCc1cn(C2CCCN(c3c(F)cncc3Cl)C2)nn1.
What is the InChIKey of [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol?
The InChIKey is XNVOWVOMAXNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5O/c14-11-4-16-5-12(15)13(11)19-3-1-2-10(7-19)20-6-9(8-21)17-18-20/h4-6,10,21H,1-3,7-8H2.
What are the key properties of [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol?
[1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol has a molecular weight of 311.75 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-3-yl]triazol-4-yl]methanol is sourced from PubChem (CID 146104888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).