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

C10H8FN3O2 — CID 16767509

IUPAC1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1cccc(F)c1
InChIInChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
InChIKeyXWXJHADOMOYFPR-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.41
Rot. Bonds2

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

1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 16767509) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID16767509
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1cccc(F)c1
InChIInChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
InChIKeyXWXJHADOMOYFPR-UHFFFAOYSA-N
XLogP1.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 16767509) is 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XWXJHADOMOYFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16).
What are the key properties of 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 221.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 16767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).