1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H6F3N3O2S — CID 102642933

IUPAC1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccsc2)c1C(F)(F)F
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)7-6(8(16)17)13-14-15(7)3-5-1-2-18-4-5/h1-2,4H,3H2,(H,16,17)
InChIKeyWZFYWIFVAVOSOT-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.10
Rot. Bonds3

About 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642933) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642933
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccsc2)c1C(F)(F)F
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)7-6(8(16)17)13-14-15(7)3-5-1-2-18-4-5/h1-2,4H,3H2,(H,16,17)
InChIKeyWZFYWIFVAVOSOT-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
prop-2-enyl 5-methyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylate
CID 103114473
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642891
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642933) is 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccsc2)c1C(F)(F)F.
What is the InChIKey of 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is WZFYWIFVAVOSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)7-6(8(16)17)13-14-15(7)3-5-1-2-18-4-5/h1-2,4H,3H2,(H,16,17).
What are the key properties of 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).