5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid

C8H7N3O2S — CID 63377967

IUPAC5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cncn2)s1
InChIInChI=1S/C8H7N3O2S/c12-8(13)7-2-1-6(14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13)
InChIKeyXIIVHGAWKZHQDI-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.09
Rot. Bonds3

About 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid

5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid (PubChem CID 63377967) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
PubChem CID63377967
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cncn2)s1
InChIInChI=1S/C8H7N3O2S/c12-8(13)7-2-1-6(14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13)
InChIKeyXIIVHGAWKZHQDI-UHFFFAOYSA-N
XLogP1.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid (CID 63377967) is 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(Cn2cncn2)s1.
What is the InChIKey of 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The InChIKey is XIIVHGAWKZHQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-8(13)7-2-1-6(14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13).
What are the key properties of 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63377967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).