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

C7H9F2N3O2 — CID 84672883

IUPAC2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(F)(F)CCn1ncnc1C(=O)O
InChIInChI=1S/C7H9F2N3O2/c1-7(8,9)2-3-12-5(6(13)14)10-4-11-12/h4H,2-3H2,1H3,(H,13,14)
InChIKeyFTQWNMLUMMUFCA-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.02
Rot. Bonds4

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

2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 84672883) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID84672883
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(F)(F)CCn1ncnc1C(=O)O
InChIInChI=1S/C7H9F2N3O2/c1-7(8,9)2-3-12-5(6(13)14)10-4-11-12/h4H,2-3H2,1H3,(H,13,14)
InChIKeyFTQWNMLUMMUFCA-UHFFFAOYSA-N
XLogP1.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid (CID 84672883) is 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid is CC(F)(F)CCn1ncnc1C(=O)O.
What is the InChIKey of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FTQWNMLUMMUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-7(8,9)2-3-12-5(6(13)14)10-4-11-12/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid?
2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 205.16 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 84672883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).