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

C9H9N3O3S — CID 43477282

IUPAC2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CSc2ncn[nH]2)cc1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-5-7(8(13)14)2-6(15-5)3-16-9-10-4-11-12-9/h2,4H,3H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyIYBKYPSTZUUSGQ-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.70
Rot. Bonds4

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

2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 43477282) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID43477282
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CSc2ncn[nH]2)cc1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-5-7(8(13)14)2-6(15-5)3-16-9-10-4-11-12-9/h2,4H,3H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyIYBKYPSTZUUSGQ-UHFFFAOYSA-N
XLogP1.70
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid (CID 43477282) is 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid is Cc1oc(CSc2ncn[nH]2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is IYBKYPSTZUUSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-5-7(8(13)14)2-6(15-5)3-16-9-10-4-11-12-9/h2,4H,3H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid?
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 239.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 43477282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).