1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine

C14H17F3N6 — CID 133452314

IUPAC1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1nc(CN2CCN(c3cccc(C(F)(F)F)n3)CC2)n[nH]1
InChIInChI=1S/C14H17F3N6/c1-10-18-12(21-20-10)9-22-5-7-23(8-6-22)13-4-2-3-11(19-13)14(15,16)17/h2-4H,5-9H2,1H3,(H,18,20,21)
InChIKeyLIUBDTKEHIZVGE-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.85
Rot. Bonds3

About 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 133452314) has the molecular formula C14H17F3N6 and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID133452314
Molecular FormulaC14H17F3N6
Molecular Weight326.33 g/mol
Exact Mass326.15
IUPAC Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1nc(CN2CCN(c3cccc(C(F)(F)F)n3)CC2)n[nH]1
InChIInChI=1S/C14H17F3N6/c1-10-18-12(21-20-10)9-22-5-7-23(8-6-22)13-4-2-3-11(19-13)14(15,16)17/h2-4H,5-9H2,1H3,(H,18,20,21)
InChIKeyLIUBDTKEHIZVGE-UHFFFAOYSA-N
XLogP1.85
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine (CID 133452314) is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine is Cc1nc(CN2CCN(c3cccc(C(F)(F)F)n3)CC2)n[nH]1.
What is the InChIKey of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is LIUBDTKEHIZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6/c1-10-18-12(21-20-10)9-22-5-7-23(8-6-22)13-4-2-3-11(19-13)14(15,16)17/h2-4H,5-9H2,1H3,(H,18,20,21).
What are the key properties of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 326.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 133452314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).