3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C14H17F3N6O — CID 71926895

IUPAC3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C14H17F3N6O/c15-14(16,17)12-6-11(20-21-12)10-2-1-4-22(7-10)13(24)3-5-23-9-18-8-19-23/h6,8-10H,1-5,7H2,(H,20,21)
InChIKeyIPKWHROHEMXNHR-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.82
Rot. Bonds4

About 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 71926895) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID71926895
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C14H17F3N6O/c15-14(16,17)12-6-11(20-21-12)10-2-1-4-22(7-10)13(24)3-5-23-9-18-8-19-23/h6,8-10H,1-5,7H2,(H,20,21)
InChIKeyIPKWHROHEMXNHR-UHFFFAOYSA-N
XLogP1.82
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 71926895) is 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is O=C(CCn1cncn1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is IPKWHROHEMXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c15-14(16,17)12-6-11(20-21-12)10-2-1-4-22(7-10)13(24)3-5-23-9-18-8-19-23/h6,8-10H,1-5,7H2,(H,20,21).
What are the key properties of 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 342.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71926895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).