6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine

C13H19ClFN5 — CID 176918020

IUPAC6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCc1nc(N[C@@H]2C[C@@H](F)CN(C3CCC3)C2)nnc1Cl
InChIInChI=1S/C13H19ClFN5/c1-8-12(14)18-19-13(16-8)17-10-5-9(15)6-20(7-10)11-3-2-4-11/h9-11H,2-7H2,1H3,(H,16,17,19)/t9-,10-/m1/s1
InChIKeyWZKWSKMWXSYELX-NXEZZACHSA-N
MW299.78 g/mol
LogP2.21
Rot. Bonds3

About 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine

6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (PubChem CID 176918020) has the molecular formula C13H19ClFN5 and a molecular weight of 299.78 g/mol. Its IUPAC name is 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
PubChem CID176918020
Molecular FormulaC13H19ClFN5
Molecular Weight299.78 g/mol
Exact Mass299.13
IUPAC Name6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCc1nc(N[C@@H]2C[C@@H](F)CN(C3CCC3)C2)nnc1Cl
InChIInChI=1S/C13H19ClFN5/c1-8-12(14)18-19-13(16-8)17-10-5-9(15)6-20(7-10)11-3-2-4-11/h9-11H,2-7H2,1H3,(H,16,17,19)/t9-,10-/m1/s1
InChIKeyWZKWSKMWXSYELX-NXEZZACHSA-N
XLogP2.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (CID 176918020) is 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is Cc1nc(N[C@@H]2C[C@@H](F)CN(C3CCC3)C2)nnc1Cl.
What is the InChIKey of 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The InChIKey is WZKWSKMWXSYELX-NXEZZACHSA-N. The full InChI is InChI=1S/C13H19ClFN5/c1-8-12(14)18-19-13(16-8)17-10-5-9(15)6-20(7-10)11-3-2-4-11/h9-11H,2-7H2,1H3,(H,16,17,19)/t9-,10-/m1/s1.
What are the key properties of 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine has a molecular weight of 299.78 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 176918020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).