5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid

C10H11N3O5S — CID 82211886

IUPAC5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCS(=O)(=O)Cc1cn(Cc2ccc(C(=O)O)o2)nn1
InChIInChI=1S/C10H11N3O5S/c1-19(16,17)6-7-4-13(12-11-7)5-8-2-3-9(18-8)10(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyNNUVYYXRBMQDQR-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.16
Rot. Bonds5

About 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid

5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 82211886) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID82211886
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCS(=O)(=O)Cc1cn(Cc2ccc(C(=O)O)o2)nn1
InChIInChI=1S/C10H11N3O5S/c1-19(16,17)6-7-4-13(12-11-7)5-8-2-3-9(18-8)10(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyNNUVYYXRBMQDQR-UHFFFAOYSA-N
XLogP0.16
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-aminopyrazol-1-yl)methyl]furan-2-carboxylic acid;hydrochloride
CID 90484260
5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid
CID 166325884
2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid
CID 107461848
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
CID 166248045
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
5-[(3-cyclopropylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 64778183
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
5-[(methylsulfonylmethylsulfonylamino)methyl]furan-2-carboxylic acid
CID 82839821
5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
CID 82221917
N-[[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192534

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid (CID 82211886) is 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid is CS(=O)(=O)Cc1cn(Cc2ccc(C(=O)O)o2)nn1.
What is the InChIKey of 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is NNUVYYXRBMQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-19(16,17)6-7-4-13(12-11-7)5-8-2-3-9(18-8)10(14)15/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid?
5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 285.28 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82211886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).