5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid

C7H9F2N3O2 — CID 165466585

IUPAC5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(c1n[nH]nc1C(=O)O)C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-7(2,6(8)9)4-3(5(13)14)10-12-11-4/h6H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyDCCDWBFPBZMLAL-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.05
Rot. Bonds3

About 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid

5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid (PubChem CID 165466585) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid
PubChem CID165466585
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(c1n[nH]nc1C(=O)O)C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-7(2,6(8)9)4-3(5(13)14)10-12-11-4/h6H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyDCCDWBFPBZMLAL-UHFFFAOYSA-N
XLogP1.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid (CID 165466585) is 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid is CC(C)(c1n[nH]nc1C(=O)O)C(F)F.
What is the InChIKey of 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is DCCDWBFPBZMLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-7(2,6(8)9)4-3(5(13)14)10-12-11-4/h6H,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid?
5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 205.16 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 165466585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).