1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O3 — CID 82202439

IUPAC1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)CNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-5(2)3-14-6(18)4-17-8(10(11,12)13)7(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyJSOAIEHUSKNVQD-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.77
Rot. Bonds5

About 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82202439) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82202439
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)CNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-5(2)3-14-6(18)4-17-8(10(11,12)13)7(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyJSOAIEHUSKNVQD-UHFFFAOYSA-N
XLogP0.77
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82202439) is 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)CNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is JSOAIEHUSKNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-5(2)3-14-6(18)4-17-8(10(11,12)13)7(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).