1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O3 — CID 102642830

IUPAC1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-3-4-14-8(18)5(2)17-7(10(11,12)13)6(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyLEJLYOSKMBKCAU-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.08
Rot. Bonds5

About 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642830) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642830
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-3-4-14-8(18)5(2)17-7(10(11,12)13)6(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyLEJLYOSKMBKCAU-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053727
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103119141
1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054362
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103118965
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053728
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643290

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642830) is 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LEJLYOSKMBKCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-3-4-14-8(18)5(2)17-7(10(11,12)13)6(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).