3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid

C9H9N3O3S — CID 104602555

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCn1ncnc1SCc1ccoc1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-12-9(10-5-11-12)16-4-6-2-3-15-7(6)8(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyHABJFIATUBTZCD-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.40
Rot. Bonds4

About 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 104602555) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID104602555
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCn1ncnc1SCc1ccoc1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-12-9(10-5-11-12)16-4-6-2-3-15-7(6)8(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyHABJFIATUBTZCD-UHFFFAOYSA-N
XLogP1.40
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 104602555) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is Cn1ncnc1SCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is HABJFIATUBTZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-12-9(10-5-11-12)16-4-6-2-3-15-7(6)8(13)14/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 239.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 104602555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).