3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine

C14H17F3N6O — CID 129487497

IUPAC3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCOCc1nc([C@H]2CCCCN2c2ccc(C(F)(F)F)nn2)n[nH]1
InChIInChI=1S/C14H17F3N6O/c1-24-8-11-18-13(22-20-11)9-4-2-3-7-23(9)12-6-5-10(19-21-12)14(15,16)17/h5-6,9H,2-4,7-8H2,1H3,(H,18,20,22)/t9-/m1/s1
InChIKeyTUPUCGUHKXIWST-SECBINFHSA-N
MW342.33 g/mol
LogP2.49
Rot. Bonds4

About 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine

3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine (PubChem CID 129487497) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
PubChem CID129487497
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCOCc1nc([C@H]2CCCCN2c2ccc(C(F)(F)F)nn2)n[nH]1
InChIInChI=1S/C14H17F3N6O/c1-24-8-11-18-13(22-20-11)9-4-2-3-7-23(9)12-6-5-10(19-21-12)14(15,16)17/h5-6,9H,2-4,7-8H2,1H3,(H,18,20,22)/t9-/m1/s1
InChIKeyTUPUCGUHKXIWST-SECBINFHSA-N
XLogP2.49
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine (CID 129487497) is 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine is COCc1nc([C@H]2CCCCN2c2ccc(C(F)(F)F)nn2)n[nH]1.
What is the InChIKey of 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
The InChIKey is TUPUCGUHKXIWST-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-24-8-11-18-13(22-20-11)9-4-2-3-7-23(9)12-6-5-10(19-21-12)14(15,16)17/h5-6,9H,2-4,7-8H2,1H3,(H,18,20,22)/t9-/m1/s1.
What are the key properties of 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine has a molecular weight of 342.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 129487497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).