1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H10F3N3O2S — CID 102642924

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCc1ccc(Cn2nnc(C(=O)O)c2C(F)(F)F)s1
InChIInChI=1S/C11H10F3N3O2S/c1-2-6-3-4-7(20-6)5-17-9(11(12,13)14)8(10(18)19)15-16-17/h3-4H,2,5H2,1H3,(H,18,19)
InChIKeyDQOFNWGOGMWFCS-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.67
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642924) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642924
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCc1ccc(Cn2nnc(C(=O)O)c2C(F)(F)F)s1
InChIInChI=1S/C11H10F3N3O2S/c1-2-6-3-4-7(20-6)5-17-9(11(12,13)14)8(10(18)19)15-16-17/h3-4H,2,5H2,1H3,(H,18,19)
InChIKeyDQOFNWGOGMWFCS-UHFFFAOYSA-N
XLogP2.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642924) is 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CCc1ccc(Cn2nnc(C(=O)O)c2C(F)(F)F)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is DQOFNWGOGMWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-2-6-3-4-7(20-6)5-17-9(11(12,13)14)8(10(18)19)15-16-17/h3-4H,2,5H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).