2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid

C6H8FN3O2 — CID 84654544

IUPAC2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CCCF
InChIInChI=1S/C6H8FN3O2/c7-2-1-3-10-5(6(11)12)8-4-9-10/h4H,1-3H2,(H,11,12)
InChIKeyDLOUEVHKEGPWRU-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.34
Rot. Bonds4

About 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid

2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 84654544) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID84654544
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CCCF
InChIInChI=1S/C6H8FN3O2/c7-2-1-3-10-5(6(11)12)8-4-9-10/h4H,1-3H2,(H,11,12)
InChIKeyDLOUEVHKEGPWRU-UHFFFAOYSA-N
XLogP0.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid (CID 84654544) is 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1CCCF.
What is the InChIKey of 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DLOUEVHKEGPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c7-2-1-3-10-5(6(11)12)8-4-9-10/h4H,1-3H2,(H,11,12).
What are the key properties of 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid?
2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 173.15 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 84654544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).