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

C8H7N3O2S — CID 62061066

IUPAC1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccsc2)nn1
InChIInChI=1S/C8H7N3O2S/c12-8(13)7-4-11(10-9-7)3-6-1-2-14-5-6/h1-2,4-5H,3H2,(H,12,13)
InChIKeyMXKSKKWZPZTWJN-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.09
Rot. Bonds3

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

1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 62061066) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID62061066
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccsc2)nn1
InChIInChI=1S/C8H7N3O2S/c12-8(13)7-4-11(10-9-7)3-6-1-2-14-5-6/h1-2,4-5H,3H2,(H,12,13)
InChIKeyMXKSKKWZPZTWJN-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 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid (CID 62061066) is 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccsc2)nn1.
What is the InChIKey of 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is MXKSKKWZPZTWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-8(13)7-4-11(10-9-7)3-6-1-2-14-5-6/h1-2,4-5H,3H2,(H,12,13).
What are the key properties of 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
1-(thiophen-3-ylmethyl)triazole-4-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 1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62061066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).