3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C17H20FN5 — CID 133448595

IUPAC3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCC(C)n1cnnc1C1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C17H20FN5/c1-12(2)23-11-20-21-17(23)14-4-3-7-22(10-14)16-6-5-13(9-19)8-15(16)18/h5-6,8,11-12,14H,3-4,7,10H2,1-2H3
InChIKeyBWTUBJNODXKQCA-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.25
Rot. Bonds3

About 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 133448595) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID133448595
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCC(C)n1cnnc1C1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C17H20FN5/c1-12(2)23-11-20-21-17(23)14-4-3-7-22(10-14)16-6-5-13(9-19)8-15(16)18/h5-6,8,11-12,14H,3-4,7,10H2,1-2H3
InChIKeyBWTUBJNODXKQCA-UHFFFAOYSA-N
XLogP3.25
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile 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 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 133448595) is 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is CC(C)n1cnnc1C1CCCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is BWTUBJNODXKQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-12(2)23-11-20-21-17(23)14-4-3-7-22(10-14)16-6-5-13(9-19)8-15(16)18/h5-6,8,11-12,14H,3-4,7,10H2,1-2H3.
What are the key properties of 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 313.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133448595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).