1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid

C9H9FN6O2 — CID 104605954

IUPAC1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ncc(F)cn2)nn1
InChIInChI=1S/C9H9FN6O2/c10-6-3-12-9(13-4-6)11-1-2-16-5-7(8(17)18)14-15-16/h3-5H,1-2H2,(H,17,18)(H,11,12,13)
InChIKeyCXVNOGOWGIANSR-UHFFFAOYSA-N
MW252.21 g/mol
LogP0.02
Rot. Bonds5

About 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 104605954) has the molecular formula C9H9FN6O2 and a molecular weight of 252.21 g/mol. Its IUPAC name is 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID104605954
Molecular FormulaC9H9FN6O2
Molecular Weight252.21 g/mol
Exact Mass252.08
IUPAC Name1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ncc(F)cn2)nn1
InChIInChI=1S/C9H9FN6O2/c10-6-3-12-9(13-4-6)11-1-2-16-5-7(8(17)18)14-15-16/h3-5H,1-2H2,(H,17,18)(H,11,12,13)
InChIKeyCXVNOGOWGIANSR-UHFFFAOYSA-N
XLogP0.02
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid (CID 104605954) is 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ncc(F)cn2)nn1.
What is the InChIKey of 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is CXVNOGOWGIANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN6O2/c10-6-3-12-9(13-4-6)11-1-2-16-5-7(8(17)18)14-15-16/h3-5H,1-2H2,(H,17,18)(H,11,12,13).
What are the key properties of 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 252.21 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 104605954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).