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

C13H15F3N6O — CID 136513258

IUPAC1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C13H15F3N6O/c14-13(15,16)10-3-6-22(20-10)7-11(23)21-4-1-9(2-5-21)12-17-8-18-19-12/h3,6,8-9H,1-2,4-5,7H2,(H,17,18,19)
InChIKeyZVCZGUDXCRLPAV-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.43
Rot. Bonds3

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

1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 136513258) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID136513258
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C13H15F3N6O/c14-13(15,16)10-3-6-22(20-10)7-11(23)21-4-1-9(2-5-21)12-17-8-18-19-12/h3,6,8-9H,1-2,4-5,7H2,(H,17,18,19)
InChIKeyZVCZGUDXCRLPAV-UHFFFAOYSA-N
XLogP1.43
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 136513258) is 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is ZVCZGUDXCRLPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c14-13(15,16)10-3-6-22(20-10)7-11(23)21-4-1-9(2-5-21)12-17-8-18-19-12/h3,6,8-9H,1-2,4-5,7H2,(H,17,18,19).
What are the key properties of 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 328.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 136513258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).