3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid

C9H7N3O2S — CID 107779217

IUPAC3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Sc1ncc[nH]1
InChIInChI=1S/C9H7N3O2S/c13-8(14)6-1-2-10-5-7(6)15-9-11-3-4-12-9/h1-5H,(H,11,12)(H,13,14)
InChIKeyLKFMRIVZCMERIO-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.65
Rot. Bonds3

About 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid

3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 107779217) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID107779217
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Sc1ncc[nH]1
InChIInChI=1S/C9H7N3O2S/c13-8(14)6-1-2-10-5-7(6)15-9-11-3-4-12-9/h1-5H,(H,11,12)(H,13,14)
InChIKeyLKFMRIVZCMERIO-UHFFFAOYSA-N
XLogP1.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114288969
3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
CID 175595253
3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
2-(1H-imidazol-2-ylsulfanyl)quinoline-5-carboxylic acid
CID 114000571
3-(6-methylpyridazin-3-yl)sulfanylpyridine-4-carboxylic acid;nitrous acid
CID 175595182
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 114001047
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114288987
3-(hydroxymethyl)pyridine-4-carboxylic acid
CID 12758257

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid (CID 107779217) is 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1Sc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is LKFMRIVZCMERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-8(14)6-1-2-10-5-7(6)15-9-11-3-4-12-9/h1-5H,(H,11,12)(H,13,14).
What are the key properties of 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 221.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 107779217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).