7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C7H3ClF2N4O2 — CID 104866688

IUPAC7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2nccc(C(F)(F)Cl)n2n1
InChIInChI=1S/C7H3ClF2N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h1-2H,(H,15,16)
InChIKeyKDYHOYXUUCOWMK-UHFFFAOYSA-N
MW248.58 g/mol
LogP1.11
Rot. Bonds2

About 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 104866688) has the molecular formula C7H3ClF2N4O2 and a molecular weight of 248.58 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID104866688
Molecular FormulaC7H3ClF2N4O2
Molecular Weight248.58 g/mol
Exact Mass247.99
IUPAC Name7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2nccc(C(F)(F)Cl)n2n1
InChIInChI=1S/C7H3ClF2N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h1-2H,(H,15,16)
InChIKeyKDYHOYXUUCOWMK-UHFFFAOYSA-N
XLogP1.11
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.58
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 104866688) is 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2nccc(C(F)(F)Cl)n2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is KDYHOYXUUCOWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h1-2H,(H,15,16).
What are the key properties of 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 248.58 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 104866688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).