2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C15H16FN5 — CID 56815164

IUPAC2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C15H16FN5/c1-20-10-18-19-15(20)11-5-7-21(8-6-11)14-4-2-3-13(16)12(14)9-17/h2-4,10-11H,5-8H2,1H3
InChIKeyXCIUXDZXQSEQER-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.21
Rot. Bonds2

About 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 56815164) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID56815164
Molecular FormulaC15H16FN5
Molecular Weight285.33 g/mol
Exact Mass285.14
IUPAC Name2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C15H16FN5/c1-20-10-18-19-15(20)11-5-7-21(8-6-11)14-4-2-3-13(16)12(14)9-17/h2-4,10-11H,5-8H2,1H3
InChIKeyXCIUXDZXQSEQER-UHFFFAOYSA-N
XLogP2.21
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 56815164) is 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is Cn1cnnc1C1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is XCIUXDZXQSEQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c1-20-10-18-19-15(20)11-5-7-21(8-6-11)14-4-2-3-13(16)12(14)9-17/h2-4,10-11H,5-8H2,1H3.
What are the key properties of 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 285.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 56815164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).