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

C9H11F3N4O3 — CID 82211333

IUPAC1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-2-3-13-5(17)4-16-7(9(10,11)12)6(8(18)19)14-15-16/h2-4H2,1H3,(H,13,17)(H,18,19)
InChIKeyJKSGITZRTUCIPB-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.52
Rot. Bonds5

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

1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82211333) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82211333
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-2-3-13-5(17)4-16-7(9(10,11)12)6(8(18)19)14-15-16/h2-4H2,1H3,(H,13,17)(H,18,19)
InChIKeyJKSGITZRTUCIPB-UHFFFAOYSA-N
XLogP0.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82211333) is 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is JKSGITZRTUCIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-2-3-13-5(17)4-16-7(9(10,11)12)6(8(18)19)14-15-16/h2-4H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 280.21 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-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).