1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

C9H10FN5O2 — CID 103115631

IUPAC1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCF
InChIInChI=1S/C9H10FN5O2/c1-14-5-11-4-6(14)8-7(9(16)17)12-13-15(8)3-2-10/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyMAYJUKRBWLAEFN-UHFFFAOYSA-N
MW239.21 g/mol
LogP0.35
Rot. Bonds4

About 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115631) has the molecular formula C9H10FN5O2 and a molecular weight of 239.21 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115631
Molecular FormulaC9H10FN5O2
Molecular Weight239.21 g/mol
Exact Mass239.08
IUPAC Name1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCF
InChIInChI=1S/C9H10FN5O2/c1-14-5-11-4-6(14)8-7(9(16)17)12-13-15(8)3-2-10/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyMAYJUKRBWLAEFN-UHFFFAOYSA-N
XLogP0.35
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (CID 103115631) is 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is MAYJUKRBWLAEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5O2/c1-14-5-11-4-6(14)8-7(9(16)17)12-13-15(8)3-2-10/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 239.21 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).