5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid

C14H10FN3O2S — CID 102644328

IUPAC5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccs2)c1-c1ccc(F)cc1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)13-12(14(19)20)16-17-18(13)8-11-2-1-7-21-11/h1-7H,8H2,(H,19,20)
InChIKeyUULPBURLBSUSDF-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.89
Rot. Bonds4

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

5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 102644328) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID102644328
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccs2)c1-c1ccc(F)cc1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)13-12(14(19)20)16-17-18(13)8-11-2-1-7-21-11/h1-7H,8H2,(H,19,20)
InChIKeyUULPBURLBSUSDF-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 102644328) is 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccs2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is UULPBURLBSUSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)13-12(14(19)20)16-17-18(13)8-11-2-1-7-21-11/h1-7H,8H2,(H,19,20).
What are the key properties of 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).