5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid

C12H16F2N4O3 — CID 102644445

IUPAC5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCCC1)n1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C12H16F2N4O3/c1-7(11(19)17-5-3-2-4-6-17)18-9(10(13)14)8(12(20)21)15-16-18/h7,10H,2-6H2,1H3,(H,20,21)
InChIKeyIEWQTUNHPXDOGQ-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.49
Rot. Bonds4

About 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid (PubChem CID 102644445) has the molecular formula C12H16F2N4O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
PubChem CID102644445
Molecular FormulaC12H16F2N4O3
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Name5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCCC1)n1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C12H16F2N4O3/c1-7(11(19)17-5-3-2-4-6-17)18-9(10(13)14)8(12(20)21)15-16-18/h7,10H,2-6H2,1H3,(H,20,21)
InChIKeyIEWQTUNHPXDOGQ-UHFFFAOYSA-N
XLogP1.49
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 62055276
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylic acid
CID 62054754
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102645615
methyl 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylate
CID 103113726
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
CID 114696033
methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate
CID 103118473
1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644673
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 62128596
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
CID 107461826
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62129589

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid (CID 102644445) is 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid is CC(C(=O)N1CCCCC1)n1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The InChIKey is IEWQTUNHPXDOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3/c1-7(11(19)17-5-3-2-4-6-17)18-9(10(13)14)8(12(20)21)15-16-18/h7,10H,2-6H2,1H3,(H,20,21).
What are the key properties of 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).