3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile

C15H17FN6 — CID 170762002

IUPAC3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile
SMILESCc1ccnc(C#N)c1N1CCC(F)(c2nncn2C)CC1
InChIInChI=1S/C15H17FN6/c1-11-3-6-18-12(9-17)13(11)22-7-4-15(16,5-8-22)14-20-19-10-21(14)2/h3,6,10H,4-5,7-8H2,1-2H3
InChIKeyBNCFILZTRJHYIR-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.86
Rot. Bonds2

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

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile (PubChem CID 170762002) has the molecular formula C15H17FN6 and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile
PubChem CID170762002
Molecular FormulaC15H17FN6
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile
SMILESCc1ccnc(C#N)c1N1CCC(F)(c2nncn2C)CC1
InChIInChI=1S/C15H17FN6/c1-11-3-6-18-12(9-17)13(11)22-7-4-15(16,5-8-22)14-20-19-10-21(14)2/h3,6,10H,4-5,7-8H2,1-2H3
InChIKeyBNCFILZTRJHYIR-UHFFFAOYSA-N
XLogP1.86
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile?
The IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile (CID 170762002) is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile?
The canonical SMILES for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile is Cc1ccnc(C#N)c1N1CCC(F)(c2nncn2C)CC1.
What is the InChIKey of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile?
The InChIKey is BNCFILZTRJHYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6/c1-11-3-6-18-12(9-17)13(11)22-7-4-15(16,5-8-22)14-20-19-10-21(14)2/h3,6,10H,4-5,7-8H2,1-2H3.
What are the key properties of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile?
3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 170762002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).