1-(2-fluoroethyl)triazole-4-carboxylic acid

C5H6FN3O2 — CID 79006648

IUPAC1-(2-fluoroethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCF)nn1
InChIInChI=1S/C5H6FN3O2/c6-1-2-9-3-4(5(10)11)7-8-9/h3H,1-2H2,(H,10,11)
InChIKeyGSJGMLUIQODMKZ-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.05
Rot. Bonds3

About 1-(2-fluoroethyl)triazole-4-carboxylic acid

1-(2-fluoroethyl)triazole-4-carboxylic acid (PubChem CID 79006648) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 1-(2-fluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)triazole-4-carboxylic acid
PubChem CID79006648
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name1-(2-fluoroethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCF)nn1
InChIInChI=1S/C5H6FN3O2/c6-1-2-9-3-4(5(10)11)7-8-9/h3H,1-2H2,(H,10,11)
InChIKeyGSJGMLUIQODMKZ-UHFFFAOYSA-N
XLogP-0.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
CID 160983229
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-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 64779731
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)triazole-4-carboxylic acid (CID 79006648) is 1-(2-fluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCF)nn1.
What is the InChIKey of 1-(2-fluoroethyl)triazole-4-carboxylic acid?
The InChIKey is GSJGMLUIQODMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c6-1-2-9-3-4(5(10)11)7-8-9/h3H,1-2H2,(H,10,11).
What are the key properties of 1-(2-fluoroethyl)triazole-4-carboxylic acid?
1-(2-fluoroethyl)triazole-4-carboxylic acid has a molecular weight of 159.12 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 79006648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).