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

C6H7F2N3O2 — CID 84662994

IUPAC2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(F)(F)Cn1ncnc1C(=O)O
InChIInChI=1S/C6H7F2N3O2/c1-6(7,8)2-11-4(5(12)13)9-3-10-11/h3H,2H2,1H3,(H,12,13)
InChIKeyKCPNQJKPWXISHW-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.63
Rot. Bonds3

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

2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 84662994) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID84662994
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(F)(F)Cn1ncnc1C(=O)O
InChIInChI=1S/C6H7F2N3O2/c1-6(7,8)2-11-4(5(12)13)9-3-10-11/h3H,2H2,1H3,(H,12,13)
InChIKeyKCPNQJKPWXISHW-UHFFFAOYSA-N
XLogP0.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid (CID 84662994) is 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid is CC(F)(F)Cn1ncnc1C(=O)O.
What is the InChIKey of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is KCPNQJKPWXISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-6(7,8)2-11-4(5(12)13)9-3-10-11/h3H,2H2,1H3,(H,12,13).
What are the key properties of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid?
2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 191.14 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 84662994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).