1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H15F3N4O3 — CID 102642691

IUPAC1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-3-4-5-15-9(19)6(2)18-8(11(12,13)14)7(10(20)21)16-17-18/h6H,3-5H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyJPYSMBFZAFBXQO-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.47
Rot. Bonds6

About 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642691) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642691
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-3-4-5-15-9(19)6(2)18-8(11(12,13)14)7(10(20)21)16-17-18/h6H,3-5H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyJPYSMBFZAFBXQO-UHFFFAOYSA-N
XLogP1.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642691) is 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is JPYSMBFZAFBXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-3-4-5-15-9(19)6(2)18-8(11(12,13)14)7(10(20)21)16-17-18/h6H,3-5H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).