2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid

C12H9N3O3S — CID 55054057

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CSc2ncn[nH]2)oc2ccccc12
InChIInChI=1S/C12H9N3O3S/c16-11(17)10-7-3-1-2-4-8(7)18-9(10)5-19-12-13-6-14-15-12/h1-4,6H,5H2,(H,16,17)(H,13,14,15)
InChIKeyHSDBKTIIAMGPRP-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.54
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid

2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid (PubChem CID 55054057) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid
PubChem CID55054057
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CSc2ncn[nH]2)oc2ccccc12
InChIInChI=1S/C12H9N3O3S/c16-11(17)10-7-3-1-2-4-8(7)18-9(10)5-19-12-13-6-14-15-12/h1-4,6H,5H2,(H,16,17)(H,13,14,15)
InChIKeyHSDBKTIIAMGPRP-UHFFFAOYSA-N
XLogP2.54
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid (CID 55054057) is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CSc2ncn[nH]2)oc2ccccc12.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid?
The InChIKey is HSDBKTIIAMGPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-11(17)10-7-3-1-2-4-8(7)18-9(10)5-19-12-13-6-14-15-12/h1-4,6H,5H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid?
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 55054057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).