1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid

C8H8FN3O4 — CID 160983229

IUPAC1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
SMILESC#CC(=O)O.O=C(O)c1cn(CCF)nn1
InChIInChI=1S/C5H6FN3O2.C3H2O2/c6-1-2-9-3-4(5(10)11)7-8-9;1-2-3(4)5/h3H,1-2H2,(H,10,11);1H,(H,4,5)
InChIKeySZUAXOAHGJYEID-UHFFFAOYSA-N
MW229.17 g/mol
LogP-0.35
Rot. Bonds3

About 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid

1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid (PubChem CID 160983229) has the molecular formula C8H8FN3O4 and a molecular weight of 229.17 g/mol. Its IUPAC name is 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
PubChem CID160983229
Molecular FormulaC8H8FN3O4
Molecular Weight229.17 g/mol
Exact Mass229.05
IUPAC Name1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
SMILESC#CC(=O)O.O=C(O)c1cn(CCF)nn1
InChIInChI=1S/C5H6FN3O2.C3H2O2/c6-1-2-9-3-4(5(10)11)7-8-9;1-2-3(4)5/h3H,1-2H2,(H,10,11);1H,(H,4,5)
InChIKeySZUAXOAHGJYEID-UHFFFAOYSA-N
XLogP-0.35
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 126982419
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid
CID 121208487
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 64779731
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid?
The IUPAC name of 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid (CID 160983229) is 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid.
What is the SMILES notation for 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid?
The canonical SMILES for 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid is C#CC(=O)O.O=C(O)c1cn(CCF)nn1.
What is the InChIKey of 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid?
The InChIKey is SZUAXOAHGJYEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2.C3H2O2/c6-1-2-9-3-4(5(10)11)7-8-9;1-2-3(4)5/h3H,1-2H2,(H,10,11);1H,(H,4,5).
What are the key properties of 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid?
1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid has a molecular weight of 229.17 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid is sourced from PubChem (CID 160983229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).