5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid

C5H6FN3O2 — CID 67023028

IUPAC5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(CF)c(C(=O)O)n1
InChIInChI=1S/C5H6FN3O2/c1-9-7-3(2-6)4(8-9)5(10)11/h2H2,1H3,(H,10,11)
InChIKeyXQPZDIODNGUVQQ-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.02
Rot. Bonds2

About 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid

5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid (PubChem CID 67023028) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid
PubChem CID67023028
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(CF)c(C(=O)O)n1
InChIInChI=1S/C5H6FN3O2/c1-9-7-3(2-6)4(8-9)5(10)11/h2H2,1H3,(H,10,11)
InChIKeyXQPZDIODNGUVQQ-UHFFFAOYSA-N
XLogP-0.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid (CID 67023028) is 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid is Cn1nc(CF)c(C(=O)O)n1.
What is the InChIKey of 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid?
The InChIKey is XQPZDIODNGUVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c1-9-7-3(2-6)4(8-9)5(10)11/h2H2,1H3,(H,10,11).
What are the key properties of 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid?
5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid has a molecular weight of 159.12 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 67023028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).