1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

C11H9ClFN3O2S — CID 43345508

IUPAC1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C11H9ClFN3O2S/c12-8-5-7(1-2-9(8)13)19-4-3-16-6-10(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyJZGMSEJVYUXDRI-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 43345508) has the molecular formula C11H9ClFN3O2S and a molecular weight of 301.73 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID43345508
Molecular FormulaC11H9ClFN3O2S
Molecular Weight301.73 g/mol
Exact Mass301.01
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C11H9ClFN3O2S/c12-8-5-7(1-2-9(8)13)19-4-3-16-6-10(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyJZGMSEJVYUXDRI-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-Chlorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid
CID 132187124
1-[2-(2-Fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 29082274
1-[2-(4-Fluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082312
1-[2-(4-Fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 29082332
1-[2-(2-Fluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082346
1-[2-(3,4-Difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 43167445
1-[2-(3,4-Difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345113
1-[2-(2,5-Difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345413
1-[2-(2,4-Difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345416
1-[2-(2,4-Difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 43345420
1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid
CID 43351595
1-[2-(3-Chloro-4-fluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 43516956

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 43345508) is 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is JZGMSEJVYUXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2S/c12-8-5-7(1-2-9(8)13)19-4-3-16-6-10(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18).
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43345508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).