5-(difluoromethyl)-2H-triazole-4-carboxylic acid

C4H3F2N3O2 — CID 102644455

IUPAC5-(difluoromethyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C(F)F
InChIInChI=1S/C4H3F2N3O2/c5-3(6)1-2(4(10)11)8-9-7-1/h3H,(H,10,11)(H,7,8,9)
InChIKeyHNEKRXJHZHAXMD-UHFFFAOYSA-N
MW163.08 g/mol
LogP0.44
Rot. Bonds2

About 5-(difluoromethyl)-2H-triazole-4-carboxylic acid

5-(difluoromethyl)-2H-triazole-4-carboxylic acid (PubChem CID 102644455) has the molecular formula C4H3F2N3O2 and a molecular weight of 163.08 g/mol. Its IUPAC name is 5-(difluoromethyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-2H-triazole-4-carboxylic acid
PubChem CID102644455
Molecular FormulaC4H3F2N3O2
Molecular Weight163.08 g/mol
Exact Mass163.02
IUPAC Name5-(difluoromethyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C(F)F
InChIInChI=1S/C4H3F2N3O2/c5-3(6)1-2(4(10)11)8-9-7-1/h3H,(H,10,11)(H,7,8,9)
InChIKeyHNEKRXJHZHAXMD-UHFFFAOYSA-N
XLogP0.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-2H-triazole-4-carboxylic acid (CID 102644455) is 5-(difluoromethyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-2H-triazole-4-carboxylic acid?
The InChIKey is HNEKRXJHZHAXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2N3O2/c5-3(6)1-2(4(10)11)8-9-7-1/h3H,(H,10,11)(H,7,8,9).
What are the key properties of 5-(difluoromethyl)-2H-triazole-4-carboxylic acid?
5-(difluoromethyl)-2H-triazole-4-carboxylic acid has a molecular weight of 163.08 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 102644455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).