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

C10H8FN3O2 — CID 1476854

IUPAC2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C10H8FN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKeyKCRVIJNGPBZBGH-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.41
Rot. Bonds2

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

2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 1476854) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID1476854
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C10H8FN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKeyKCRVIJNGPBZBGH-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 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid (CID 1476854) is 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid is Cc1nn(-c2ccc(F)cc2)nc1C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is KCRVIJNGPBZBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
2-(4-fluorophenyl)-5-methyltriazole-4-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 2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 1476854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).