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

C10H11F3N4O3 — CID 102642926

IUPAC1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C(F)(F)F)NCC1CC1
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)8-7(9(19)20)15-16-17(8)4-6(18)14-3-5-1-2-5/h5H,1-4H2,(H,14,18)(H,19,20)
InChIKeyRHXBQFKUEFYOOI-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.52
Rot. Bonds5

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

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642926) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642926
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C(F)(F)F)NCC1CC1
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)8-7(9(19)20)15-16-17(8)4-6(18)14-3-5-1-2-5/h5H,1-4H2,(H,14,18)(H,19,20)
InChIKeyRHXBQFKUEFYOOI-UHFFFAOYSA-N
XLogP0.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 55029562
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104727
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293
1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642919
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642707
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642926) is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(Cn1nnc(C(=O)O)c1C(F)(F)F)NCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is RHXBQFKUEFYOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)8-7(9(19)20)15-16-17(8)4-6(18)14-3-5-1-2-5/h5H,1-4H2,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 292.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).