1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H7F3N4O5 — CID 102642825

IUPAC1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCOC2=O)c1C(F)(F)F
InChIInChI=1S/C9H7F3N4O5/c10-9(11,12)6-5(7(18)19)13-14-16(6)3-4(17)15-1-2-21-8(15)20/h1-3H2,(H,18,19)
InChIKeySNXDPCGHFPVLQA-UHFFFAOYSA-N
MW308.17 g/mol
LogP-0.03
Rot. Bonds3

About 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642825) has the molecular formula C9H7F3N4O5 and a molecular weight of 308.17 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642825
Molecular FormulaC9H7F3N4O5
Molecular Weight308.17 g/mol
Exact Mass308.04
IUPAC Name1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCOC2=O)c1C(F)(F)F
InChIInChI=1S/C9H7F3N4O5/c10-9(11,12)6-5(7(18)19)13-14-16(6)3-4(17)15-1-2-21-8(15)20/h1-3H2,(H,18,19)
InChIKeySNXDPCGHFPVLQA-UHFFFAOYSA-N
XLogP-0.03
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202441
3-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71697106
5-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62055766
1-(2-Oxo-2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202435
1-[2-(Diethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202436
1-[2-(2-Methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202437
1-(2-Pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82211008
1-(2-Morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942572
1-[2-[Butyl(methyl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942573
1-[2-(1-Methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642680
1-[2-(Methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642681

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642825) is 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC(=O)N2CCOC2=O)c1C(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is SNXDPCGHFPVLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O5/c10-9(11,12)6-5(7(18)19)13-14-16(6)3-4(17)15-1-2-21-8(15)20/h1-3H2,(H,18,19).
What are the key properties of 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 308.17 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).