5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid

C6H7F2N3O2 — CID 165467444

IUPAC5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid
SMILESCCC(F)(F)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H7F2N3O2/c1-2-6(7,8)4-3(5(12)13)9-11-10-4/h2H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyGIPGLNFHGONBIK-UHFFFAOYSA-N
MW191.14 g/mol
LogP1.00
Rot. Bonds3

About 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid

5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid (PubChem CID 165467444) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid
PubChem CID165467444
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid
SMILESCCC(F)(F)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H7F2N3O2/c1-2-6(7,8)4-3(5(12)13)9-11-10-4/h2H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyGIPGLNFHGONBIK-UHFFFAOYSA-N
XLogP1.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid (CID 165467444) is 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid is CCC(F)(F)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid?
The InChIKey is GIPGLNFHGONBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-2-6(7,8)4-3(5(12)13)9-11-10-4/h2H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid?
5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid has a molecular weight of 191.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 165467444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).