3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine

C15H16ClFN4O — CID 53493919

IUPAC3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine
SMILESCc1cnnc(N2CCC(Oc3cc(F)ccc3Cl)CC2)n1
InChIInChI=1S/C15H16ClFN4O/c1-10-9-18-20-15(19-10)21-6-4-12(5-7-21)22-14-8-11(17)2-3-13(14)16/h2-3,8-9,12H,4-7H2,1H3
InChIKeyJDOZSBUCEZXJHN-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.02
Rot. Bonds3

About 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine

3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine (PubChem CID 53493919) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine
PubChem CID53493919
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC Name3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine
SMILESCc1cnnc(N2CCC(Oc3cc(F)ccc3Cl)CC2)n1
InChIInChI=1S/C15H16ClFN4O/c1-10-9-18-20-15(19-10)21-6-4-12(5-7-21)22-14-8-11(17)2-3-13(14)16/h2-3,8-9,12H,4-7H2,1H3
InChIKeyJDOZSBUCEZXJHN-UHFFFAOYSA-N
XLogP3.02
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine?
The IUPAC name of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine (CID 53493919) is 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine.
What is the SMILES notation for 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine?
The canonical SMILES for 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine is Cc1cnnc(N2CCC(Oc3cc(F)ccc3Cl)CC2)n1.
What is the InChIKey of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine?
The InChIKey is JDOZSBUCEZXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-10-9-18-20-15(19-10)21-6-4-12(5-7-21)22-14-8-11(17)2-3-13(14)16/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine?
3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine has a molecular weight of 322.77 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazine is sourced from PubChem (CID 53493919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).