5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid

C15H10F3N3O2S — CID 163214772

IUPAC5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccsc2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)11-3-1-9(2-4-11)7-21-13(14(22)23)12(19-20-21)10-5-6-24-8-10/h1-6,8H,7H2,(H,22,23)
InChIKeyBURVYBFSQDMSDZ-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.77
Rot. Bonds4

About 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid

5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 163214772) has the molecular formula C15H10F3N3O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
PubChem CID163214772
Molecular FormulaC15H10F3N3O2S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccsc2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)11-3-1-9(2-4-11)7-21-13(14(22)23)12(19-20-21)10-5-6-24-8-10/h1-6,8H,7H2,(H,22,23)
InChIKeyBURVYBFSQDMSDZ-UHFFFAOYSA-N
XLogP3.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (CID 163214772) is 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is O=C(O)c1c(-c2ccsc2)nnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is BURVYBFSQDMSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S/c16-15(17,18)11-3-1-9(2-4-11)7-21-13(14(22)23)12(19-20-21)10-5-6-24-8-10/h1-6,8H,7H2,(H,22,23).
What are the key properties of 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 353.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 163214772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).