[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C15H16ClFN4O2 — CID 84596516

IUPAC[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)CC1O
InChIInChI=1S/C15H16ClFN4O2/c1-9-5-6-20(8-13(9)22)15(23)11-7-21(19-18-11)12-4-2-3-10(16)14(12)17/h2-4,7,9,13,22H,5-6,8H2,1H3
InChIKeyJAGHPJKUSBMKPV-UHFFFAOYSA-N
MW338.77 g/mol
LogP1.90
Rot. Bonds2

About [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone

[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 84596516) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID84596516
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)CC1O
InChIInChI=1S/C15H16ClFN4O2/c1-9-5-6-20(8-13(9)22)15(23)11-7-21(19-18-11)12-4-2-3-10(16)14(12)17/h2-4,7,9,13,22H,5-6,8H2,1H3
InChIKeyJAGHPJKUSBMKPV-UHFFFAOYSA-N
XLogP1.90
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 84596516) is [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)CC1O.
What is the InChIKey of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is JAGHPJKUSBMKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-9-5-6-20(8-13(9)22)15(23)11-7-21(19-18-11)12-4-2-3-10(16)14(12)17/h2-4,7,9,13,22H,5-6,8H2,1H3.
What are the key properties of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 338.77 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 84596516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).