1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid

C11H10FN3O2S — CID 58355170

IUPAC1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid
SMILESCSCc1c(C(=O)O)nnn1-c1ccccc1F
InChIInChI=1S/C11H10FN3O2S/c1-18-6-9-10(11(16)17)13-14-15(9)8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyDZHWOTSWYGBZHZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.97
Rot. Bonds4

About 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid

1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid (PubChem CID 58355170) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid
PubChem CID58355170
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid
SMILESCSCc1c(C(=O)O)nnn1-c1ccccc1F
InChIInChI=1S/C11H10FN3O2S/c1-18-6-9-10(11(16)17)13-14-15(9)8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyDZHWOTSWYGBZHZ-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid (CID 58355170) is 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid is CSCc1c(C(=O)O)nnn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid?
The InChIKey is DZHWOTSWYGBZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-18-6-9-10(11(16)17)13-14-15(9)8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid?
1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(methylsulfanylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 58355170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).