6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine

C12H19ClFN5O — CID 176918035

IUPAC6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCOCCN1C[C@H](F)C[C@@H](Nc2nnc(Cl)c(C)n2)C1
InChIInChI=1S/C12H19ClFN5O/c1-8-11(13)17-18-12(15-8)16-10-5-9(14)6-19(7-10)3-4-20-2/h9-10H,3-7H2,1-2H3,(H,15,16,18)/t9-,10-/m1/s1
InChIKeyMNTLAFPKMQAZFZ-NXEZZACHSA-N
MW303.77 g/mol
LogP1.30
Rot. Bonds5

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

6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (PubChem CID 176918035) has the molecular formula C12H19ClFN5O and a molecular weight of 303.77 g/mol. Its IUPAC name is 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
PubChem CID176918035
Molecular FormulaC12H19ClFN5O
Molecular Weight303.77 g/mol
Exact Mass303.13
IUPAC Name6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCOCCN1C[C@H](F)C[C@@H](Nc2nnc(Cl)c(C)n2)C1
InChIInChI=1S/C12H19ClFN5O/c1-8-11(13)17-18-12(15-8)16-10-5-9(14)6-19(7-10)3-4-20-2/h9-10H,3-7H2,1-2H3,(H,15,16,18)/t9-,10-/m1/s1
InChIKeyMNTLAFPKMQAZFZ-NXEZZACHSA-N
XLogP1.30
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (CID 176918035) is 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is COCCN1C[C@H](F)C[C@@H](Nc2nnc(Cl)c(C)n2)C1.
What is the InChIKey of 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The InChIKey is MNTLAFPKMQAZFZ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19ClFN5O/c1-8-11(13)17-18-12(15-8)16-10-5-9(14)6-19(7-10)3-4-20-2/h9-10H,3-7H2,1-2H3,(H,15,16,18)/t9-,10-/m1/s1.
What are the key properties of 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine has a molecular weight of 303.77 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 176918035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).