5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid

C8H9F2N3O3 — CID 102644532

IUPAC5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCOC2)c1C(F)F
InChIInChI=1S/C8H9F2N3O3/c9-7(10)6-5(8(14)15)11-12-13(6)4-1-2-16-3-4/h4,7H,1-3H2,(H,14,15)
InChIKeyBDGBZTYLRLUPQN-UHFFFAOYSA-N
MW233.17 g/mol
LogP0.88
Rot. Bonds3

About 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid (PubChem CID 102644532) has the molecular formula C8H9F2N3O3 and a molecular weight of 233.17 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
PubChem CID102644532
Molecular FormulaC8H9F2N3O3
Molecular Weight233.17 g/mol
Exact Mass233.06
IUPAC Name5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCOC2)c1C(F)F
InChIInChI=1S/C8H9F2N3O3/c9-7(10)6-5(8(14)15)11-12-13(6)4-1-2-16-3-4/h4,7H,1-3H2,(H,14,15)
InChIKeyBDGBZTYLRLUPQN-UHFFFAOYSA-N
XLogP0.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid (CID 102644532) is 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CCOC2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
The InChIKey is BDGBZTYLRLUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O3/c9-7(10)6-5(8(14)15)11-12-13(6)4-1-2-16-3-4/h4,7H,1-3H2,(H,14,15).
What are the key properties of 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid has a molecular weight of 233.17 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).