1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid

C9H13FN4O2 — CID 121208487

IUPAC1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CN(CCF)C2)nn1
InChIInChI=1S/C9H13FN4O2/c10-1-2-13-3-7(4-13)5-14-6-8(9(15)16)11-12-14/h6-7H,1-5H2,(H,15,16)
InChIKeyXQMNEPAWOPJUMZ-UHFFFAOYSA-N
MW228.23 g/mol
LogP-0.12
Rot. Bonds5

About 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 121208487) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID121208487
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CN(CCF)C2)nn1
InChIInChI=1S/C9H13FN4O2/c10-1-2-13-3-7(4-13)5-14-6-8(9(15)16)11-12-14/h6-7H,1-5H2,(H,15,16)
InChIKeyXQMNEPAWOPJUMZ-UHFFFAOYSA-N
XLogP-0.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 129494832
1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
CID 165440494
1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
CID 160983229
1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
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1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid
CID 113399291
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 172906191
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-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309694

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid (CID 121208487) is 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC2CN(CCF)C2)nn1.
What is the InChIKey of 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is XQMNEPAWOPJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c10-1-2-13-3-7(4-13)5-14-6-8(9(15)16)11-12-14/h6-7H,1-5H2,(H,15,16).
What are the key properties of 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 228.23 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 121208487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).