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

C8H9F3N4O3 — CID 102642685

IUPAC1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-3(6(16)12-2)15-5(8(9,10)11)4(7(17)18)13-14-15/h3H,1-2H3,(H,12,16)(H,17,18)
InChIKeyVDHYAVXXWOVACC-UHFFFAOYSA-N
MW266.18 g/mol
LogP0.30
Rot. Bonds3

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

1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642685) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642685
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-3(6(16)12-2)15-5(8(9,10)11)4(7(17)18)13-14-15/h3H,1-2H3,(H,12,16)(H,17,18)
InChIKeyVDHYAVXXWOVACC-UHFFFAOYSA-N
XLogP0.30
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642685) is 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is VDHYAVXXWOVACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-3(6(16)12-2)15-5(8(9,10)11)4(7(17)18)13-14-15/h3H,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 266.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).