5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

C14H14FN3O2S — CID 62055262

IUPAC5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCSc2ccccc2F)c1C1CC1
InChIInChI=1S/C14H14FN3O2S/c15-10-3-1-2-4-11(10)21-8-7-18-13(9-5-6-9)12(14(19)20)16-17-18/h1-4,9H,5-8H2,(H,19,20)
InChIKeyHMBCDXDERCFABZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.79
Rot. Bonds6

About 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 62055262) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID62055262
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCSc2ccccc2F)c1C1CC1
InChIInChI=1S/C14H14FN3O2S/c15-10-3-1-2-4-11(10)21-8-7-18-13(9-5-6-9)12(14(19)20)16-17-18/h1-4,9H,5-8H2,(H,19,20)
InChIKeyHMBCDXDERCFABZ-UHFFFAOYSA-N
XLogP2.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 62055262) is 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is O=C(O)c1nnn(CCSc2ccccc2F)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is HMBCDXDERCFABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c15-10-3-1-2-4-11(10)21-8-7-18-13(9-5-6-9)12(14(19)20)16-17-18/h1-4,9H,5-8H2,(H,19,20).
What are the key properties of 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62055262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).