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

C9H6FN3O2 — CID 83883043

IUPAC4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nncn1-c1ccccc1F
InChIInChI=1S/C9H6FN3O2/c10-6-3-1-2-4-7(6)13-5-11-12-8(13)9(14)15/h1-5H,(H,14,15)
InChIKeyFVTWODNIKPYCEI-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.10
Rot. Bonds2

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

4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 83883043) has the molecular formula C9H6FN3O2 and a molecular weight of 207.16 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID83883043
Molecular FormulaC9H6FN3O2
Molecular Weight207.16 g/mol
Exact Mass207.04
IUPAC Name4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nncn1-c1ccccc1F
InChIInChI=1S/C9H6FN3O2/c10-6-3-1-2-4-7(6)13-5-11-12-8(13)9(14)15/h1-5H,(H,14,15)
InChIKeyFVTWODNIKPYCEI-UHFFFAOYSA-N
XLogP1.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 83881402
4-chloro-1-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 83868932
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
CID 83383500
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40585953
(2,6-difluorophenyl)-[2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488632
4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole
CID 167944358
1-(2-fluorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 60725596
5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 164580458

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid (CID 83883043) is 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nncn1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FVTWODNIKPYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2/c10-6-3-1-2-4-7(6)13-5-11-12-8(13)9(14)15/h1-5H,(H,14,15).
What are the key properties of 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 207.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83883043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).