3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid

C10H9N3O2S — CID 114288969

IUPAC3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCn1ccnc1Sc1cnccc1C(=O)O
InChIInChI=1S/C10H9N3O2S/c1-13-5-4-12-10(13)16-8-6-11-3-2-7(8)9(14)15/h2-6H,1H3,(H,14,15)
InChIKeyAGSNDJMDMPQKSS-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.66
Rot. Bonds3

About 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid

3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 114288969) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID114288969
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCn1ccnc1Sc1cnccc1C(=O)O
InChIInChI=1S/C10H9N3O2S/c1-13-5-4-12-10(13)16-8-6-11-3-2-7(8)9(14)15/h2-6H,1H3,(H,14,15)
InChIKeyAGSNDJMDMPQKSS-UHFFFAOYSA-N
XLogP1.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid (CID 114288969) is 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid is Cn1ccnc1Sc1cnccc1C(=O)O.
What is the InChIKey of 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is AGSNDJMDMPQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-13-5-4-12-10(13)16-8-6-11-3-2-7(8)9(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid?
3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 235.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114288969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).