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

C11H9F3N4O — CID 19818684

IUPAC2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCC(C(=O)c1ccc(C(F)(F)F)cn1)c1ncn[nH]1
InChIInChI=1S/C11H9F3N4O/c1-6(10-16-5-17-18-10)9(19)8-3-2-7(4-15-8)11(12,13)14/h2-6H,1H3,(H,16,17,18)
InChIKeyKXESSUJGMWGAOD-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.20
Rot. Bonds3

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

2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 19818684) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID19818684
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCC(C(=O)c1ccc(C(F)(F)F)cn1)c1ncn[nH]1
InChIInChI=1S/C11H9F3N4O/c1-6(10-16-5-17-18-10)9(19)8-3-2-7(4-15-8)11(12,13)14/h2-6H,1H3,(H,16,17,18)
InChIKeyKXESSUJGMWGAOD-UHFFFAOYSA-N
XLogP2.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 19818684) is 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one is CC(C(=O)c1ccc(C(F)(F)F)cn1)c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is KXESSUJGMWGAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-6(10-16-5-17-18-10)9(19)8-3-2-7(4-15-8)11(12,13)14/h2-6H,1H3,(H,16,17,18).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 270.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 19818684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).