5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid

C10H8FN3O2 — CID 83411769

IUPAC5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C10H8FN3O2/c11-7-4-2-1-3-6(7)5-8-12-9(10(15)16)14-13-8/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyZPEQXHOJTJHAQQ-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.23
Rot. Bonds3

About 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid

5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 83411769) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID83411769
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C10H8FN3O2/c11-7-4-2-1-3-6(7)5-8-12-9(10(15)16)14-13-8/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyZPEQXHOJTJHAQQ-UHFFFAOYSA-N
XLogP1.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid (CID 83411769) is 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(Cc2ccccc2F)n1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ZPEQXHOJTJHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c11-7-4-2-1-3-6(7)5-8-12-9(10(15)16)14-13-8/h1-4H,5H2,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 221.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83411769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).